2-[(8-methoxy-4-methylquinazolin-2-yl)amino]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one

C20H19N7O2S — CID 135996087

IUPAC2-[(8-methoxy-4-methylquinazolin-2-yl)amino]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one
SMILESCOc1cccc2c(C)nc(Nc3nc(CSc4nccc(C)n4)cc(=O)[nH]3)nc12
InChIInChI=1S/C20H19N7O2S/c1-11-7-8-21-20(22-11)30-10-13-9-16(28)25-19(24-13)27-18-23-12(2)14-5-4-6-15(29-3)17(14)26-18/h4-9H,10H2,1-3H3,(H2,23,24,25,26,27,28)
InChIKeyKHRPHWJZGYAJPS-UHFFFAOYSA-N
MW421.49 g/mol
LogP3.16
Rot. Bonds6

About 2-[(8-methoxy-4-methylquinazolin-2-yl)amino]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one

2-[(8-methoxy-4-methylquinazolin-2-yl)amino]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one (PubChem CID 135996087) has the molecular formula C20H19N7O2S and a molecular weight of 421.49 g/mol. Its IUPAC name is 2-[(8-methoxy-4-methylquinazolin-2-yl)amino]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(8-methoxy-4-methylquinazolin-2-yl)amino]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one
PubChem CID135996087
Molecular FormulaC20H19N7O2S
Molecular Weight421.49 g/mol
Exact Mass421.13
IUPAC Name2-[(8-methoxy-4-methylquinazolin-2-yl)amino]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one
SMILESCOc1cccc2c(C)nc(Nc3nc(CSc4nccc(C)n4)cc(=O)[nH]3)nc12
InChIInChI=1S/C20H19N7O2S/c1-11-7-8-21-20(22-11)30-10-13-9-16(28)25-19(24-13)27-18-23-12(2)14-5-4-6-15(29-3)17(14)26-18/h4-9H,10H2,1-3H3,(H2,23,24,25,26,27,28)
InChIKeyKHRPHWJZGYAJPS-UHFFFAOYSA-N
XLogP3.16
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(8-ethoxy-4-methylquinazolin-2-yl)amino]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one
CID 135996088
2-[(4,7-dimethylquinazolin-2-yl)amino]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one
CID 135996082
2-[(4-methylquinazolin-2-yl)amino]-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 135653218
2-[(4,8-dimethylquinazolin-2-yl)amino]-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1H-pyrimidin-6-one
CID 135996039
2-[(8-ethoxy-4-methylquinazolin-2-yl)amino]-4-(2-methylphenyl)-1H-pyrimidin-6-one
CID 135762523
4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-[(6-ethyl-4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one
CID 135894885
4-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one
CID 135762341
4-(2-chlorophenyl)-2-[(4,8-dimethylquinazolin-2-yl)amino]-1H-pyrimidin-6-one
CID 135645110
4-(2-methoxyphenyl)-2-[(4,6,8-trimethylquinazolin-2-yl)amino]-1H-pyrimidin-6-one
CID 135762529
methyl 2-[(8-ethoxy-4-methylquinazolin-2-yl)amino]-4,6-dimethylpyrimidine-5-carboxylate
CID 17228548
5-benzyl-2-[(8-ethoxy-4-methylquinazolin-2-yl)amino]-4-methyl-1H-pyrimidin-6-one
CID 135602403
4-(3,4-dimethoxyphenyl)-2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one
CID 135895760

Frequently Asked Questions

What is the IUPAC name of 2-[(8-methoxy-4-methylquinazolin-2-yl)amino]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[(8-methoxy-4-methylquinazolin-2-yl)amino]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one (CID 135996087) is 2-[(8-methoxy-4-methylquinazolin-2-yl)amino]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(8-methoxy-4-methylquinazolin-2-yl)amino]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(8-methoxy-4-methylquinazolin-2-yl)amino]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one is COc1cccc2c(C)nc(Nc3nc(CSc4nccc(C)n4)cc(=O)[nH]3)nc12.
What is the InChIKey of 2-[(8-methoxy-4-methylquinazolin-2-yl)amino]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one?
The InChIKey is KHRPHWJZGYAJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O2S/c1-11-7-8-21-20(22-11)30-10-13-9-16(28)25-19(24-13)27-18-23-12(2)14-5-4-6-15(29-3)17(14)26-18/h4-9H,10H2,1-3H3,(H2,23,24,25,26,27,28).
What are the key properties of 2-[(8-methoxy-4-methylquinazolin-2-yl)amino]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one?
2-[(8-methoxy-4-methylquinazolin-2-yl)amino]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one has a molecular weight of 421.49 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-methoxy-4-methylquinazolin-2-yl)amino]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135996087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).