Basic information
- CAS
55687-91-7- Standard SMILES
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1C(C)(C)O- InChIKey
ZEHBWBDRLQCJBQ-UHFFFAOYSA-N- Molecular formula
- C16H22N4O3
- Average molar mass
- 318.37 g/mol
- Monoisotopic mass
- 318.16919058
Names & identifiers
- Preferred name
- Benzyl alcohol, 4-(2,4-diamino-5-pyrimidinylmethyl)-2,6-dimethoxy-alpha,alpha-dimethyl-
- IUPAC
- 2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenyl]propan-2-ol
- English name
- 4-[(2,4-Diaminopyrimidine-5-yl)methyl]-2,6-dimethoxy-α,α-dimethylbenzenemethanol
- Molecular formula
- C16H22N4O3
- Molecular weight
- 318.37
Names & synonyms
55687-91-7Benzyl alcohol, 4-(2,4-diamino-5-pyrimidinylmethyl)-2,6-dimethoxy-alpha,alpha-dimethyl-DTXSID30204216RefChem:1079432DTXCID30126707DHFR inhibitorBRN 07643512,4-Pyrimidinediamine, 5-(4-(1-hydroxy-1-methylethyl)-3,5-dimethoxybenzyl)-2-Propanol, 2-(4-(2,4-diamino-5-pyrimidinylmethyl)-2,6-dimethoxyphenyl)-SCHEMBL9160840ZEHBWBDRLQCJBQ-UHFFFAOYSA-N2-{4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenyl}propan-2-ol
Show more names
4-[(2,4-Diamino-5-pyrimidinyl)methyl]-2,6-dimethoxy-α,α-dimethylbenzyl alcohol4-[(2,4-Diaminopyrimidine-5-yl)methyl]-2,6-dimethoxy-α,α-dimethylbenzenemethanolBenzenemethanol, 4-[(2,4-diamino-5-pyrimidinyl)methyl]-2,6-dimethoxy-α,α-dimethyl-
2,4-Diamino-5-[3,5-dimethoxy-4-(2-hydroxyprop-2-yl)benzyl]pyrimidine2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxy-phenyl]propan-2-ol4-[(2,4-diamino-5-pyrimidinyl)-methyl]-2,6-dimethoxy-alpha,alpha-dimethyl-benzyl alcohol
Database identifiers
- CAS
55687-91-7- PubChem CID
- 41526
- DTXSID
DTXSID30204216- Nikkaji
- J69.028G
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 117 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 368
Experimental & physicochemical properties
LogP1.3
Related reactions
2 records
Compound notes
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