Basic information
- CAS
298708-81-3- Standard SMILES
COC(=O)C1=C(C)NC(c2ncc(F)cc2F)=N[C@H]1c1ccc(F)cc1Cl- InChIKey
FVNJBPMQWSIGJK-HNNXBMFYSA-N- Molecular formula
- C18H13ClF3N3O2
- Average molar mass
- 395.8 g/mol
- Monoisotopic mass
- 395.0648388
Names & identifiers
- Preferred name
- 5-Pyrimidinecarboxylic acid, 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-1,4-dihydro-6-methyl-, methyl ester, (4R)-
- IUPAC
- methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
- English name
- Bay 41-4109
- Molecular formula
- C18H13ClF3N3O2
- Molecular weight
- 395.76
Names & synonyms
BAY 41-4109298708-81-3BAY-41-4109BAY41-4109(-)-Bay-41-4109CHEMBL6053005-Pyrimidinecarboxylic acid, 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-1,4-dihydro-6-methyl-, methyl ester, (4R)-M862I4T61O(R)-Bay 41-4109methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoropyridin-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylateMethyl (4R)-4-(2-chloro-4-fluoro-phenyl)-2-(3,5-difluoro-2-pyridyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylateC18H13ClF3N3O2
Show more names
Bayer 41-4109(±)-BAY 41-4109Bay 41 4109,Bay 414109BAY-41-4109 (R-isomer)BAYER 41-4109methyl (R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoropyridin-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
UNII-M862I4T61OMFCD11040978orb1710309SCHEMBL13886906SCHEMBL29352872DTXSID401107166EX-A7415YLA70881
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 645
Physicochemical properties
- Boiling point
- 475.3 · 475.3±45.0 °C(Predicted)
- Density
- 1.46 · 1.46±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- 100 mg/mL · DMSO : 100 mg/mL (252.68 mM);Water : < 0.1 mg/mL (insoluble)
- pka
- 5.43 · 5.43±0.60(Predicted)
- form
- Solid
- color
- Light yellow to yellow
- InChI
- 1S/C18H13ClF3N3O2/c1-8-14(18(26)27-2)15(11-4-3-9(20)5-12(11)19)25-17(24-8)16-13(22)6-10(21)7-23-16/h3-7,15H,1-2H3,(H,24,25)/t15-/m0/s1
- InChIKey
- FVNJBPMQWSIGJK-HNNXBMFYSA-N
- SMILES
- CC1=C(C(OC)=O)[C@H](C2=C(Cl)C=C(F)C=C2)N=C(C3=NC=C(F)C=C3F)N1
- FDA UNII
- 862 I4T61O · M862I4T61O
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 77 · NA.77
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
UsesBAY 41-4109 is a potent inhibitor of human hepatitis B virus (HBV) with an IC50 of 53 nM.
Suppliers23 total
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]
Aladdin Scientific[email protected]
湖北魏氏化学试剂股份有限公司027-59102966 18717199209 · [email protected]
河南阿尔法化工有限公司0371-55013243 15324716602 · [email protected]
銳迪國際科技有限公司18024082417 · [email protected]
上海昶衍化工科技有限公司021-20242659 18930833303 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
南通全益生物科技有限公司0513-66337626 18051384581 · [email protected]
Related reactions
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Compound notes
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