6H-Pyrimido(4,5-b)(1,4)benzodiazepin-6-one, 2-chloro-5,11-dihydro-11-methyl-
Basic information
- CAS
66427-86-9- Standard SMILES
CN1c2ccccc2C(=O)Nc2cnc(Cl)nc21- InChIKey
DJWRRNUDJBTKNW-UHFFFAOYSA-N- Molecular formula
- C12H9ClN4O
- Average molar mass
- 260.68 g/mol
- Monoisotopic mass
- 260.0464886
Names & identifiers
- Preferred name
- 6H-Pyrimido(4,5-b)(1,4)benzodiazepin-6-one, 2-chloro-5,11-dihydro-11-methyl-
- IUPAC
- 2-chloro-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
- English name
- 2-chloro-11-Methyl-5H-benzo[e]pyriMido[5,4-b][1,4]diazepin-6(11H)-one
- Molecular formula
- C12H9ClN4O
- Molecular weight
- 260.68
Names & synonyms
66427-86-9NSC 3391686H-Pyrimido(4,5-b)(1,4)benzodiazepin-6-one, 2-chloro-5,11-dihydro-11-methyl-DTXSID702166516H-Pyrimido[4,5-b][1,4]benzodiazepin-6-one, 2-chloro-5,11-dihydro-11-methyl-RefChem:309745DTXCID001391422-Chloro-11-methyl-5H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one2-chloro-11-methyl-5,11-dihydro-6H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6-one2-chloro-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-oneMFCD19703985NSC339168
Show more names
5-chloro-2-methyl-2,4,6,9-tetraazatricyclo[9.4.0.03,?]pentadeca-1(15),3,5,7,11,13-hexaen-10-one
CHEMBL1993297SCHEMBL10098791CS-M1147NSC-339168AS-94104NCI60_002999SY362704DB-239825
Database identifiers
- CAS
66427-86-9- PubChem CID
- 334338
- DTXSID
DTXSID70216651- ChEMBL
CHEMBL1993297
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 58.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 340
Physicochemical properties
- Melting point
- 324 · 324-326 °C(Solv: methanol (67-56-1))
- Boiling point
- 399.7 · 399.7±21.0 °C(Predicted)
- Density
- 1.403 · 1.403±0.06 g/cm3(Predicted)
- pka
- 9.67 · 9.67±0.20(Predicted)
Chemistry & industry
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Compound notes
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