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

C21H21N7O2S — CID 135996088

IUPAC2-[(8-ethoxy-4-methylquinazolin-2-yl)amino]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one
SMILESCCOc1cccc2c(C)nc(Nc3nc(CSc4nccc(C)n4)cc(=O)[nH]3)nc12
InChIInChI=1S/C21H21N7O2S/c1-4-30-16-7-5-6-15-13(3)24-19(27-18(15)16)28-20-25-14(10-17(29)26-20)11-31-21-22-9-8-12(2)23-21/h5-10H,4,11H2,1-3H3,(H2,24,25,26,27,28,29)
InChIKeyQENVERSYLJYLQW-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.55
Rot. Bonds7

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

2-[(8-ethoxy-4-methylquinazolin-2-yl)amino]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one (PubChem CID 135996088) has the molecular formula C21H21N7O2S and a molecular weight of 435.51 g/mol. Its IUPAC name is 2-[(8-ethoxy-4-methylquinazolin-2-yl)amino]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(8-ethoxy-4-methylquinazolin-2-yl)amino]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one
PubChem CID135996088
Molecular FormulaC21H21N7O2S
Molecular Weight435.51 g/mol
Exact Mass435.15
IUPAC Name2-[(8-ethoxy-4-methylquinazolin-2-yl)amino]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one
SMILESCCOc1cccc2c(C)nc(Nc3nc(CSc4nccc(C)n4)cc(=O)[nH]3)nc12
InChIInChI=1S/C21H21N7O2S/c1-4-30-16-7-5-6-15-13(3)24-19(27-18(15)16)28-20-25-14(10-17(29)26-20)11-31-21-22-9-8-12(2)23-21/h5-10H,4,11H2,1-3H3,(H2,24,25,26,27,28,29)
InChIKeyQENVERSYLJYLQW-UHFFFAOYSA-N
XLogP3.55
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(8-ethoxy-4-methylquinazolin-2-yl)amino]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one with MolForge

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Related Compounds

2-[(8-methoxy-4-methylquinazolin-2-yl)amino]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one
CID 135996087
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-[(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
2-[(4,8-dimethylquinazolin-2-yl)amino]-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1H-pyrimidin-6-one
CID 135996039
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-(2-chlorophenyl)-2-[(4,8-dimethylquinazolin-2-yl)amino]-1H-pyrimidin-6-one
CID 135645110
2-[6-[(8-ethoxy-4-methylquinazolin-2-yl)amino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethanethiol
CID 17228638
1-[2-[(8-ethoxy-4-methylquinazolin-2-yl)amino]-4-methylpyrimidin-5-yl]ethanone
CID 16584499
2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-4-hydroxy-1H-pyrimidin-6-one
CID 780214

Frequently Asked Questions

What is the IUPAC name of 2-[(8-ethoxy-4-methylquinazolin-2-yl)amino]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[(8-ethoxy-4-methylquinazolin-2-yl)amino]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one (CID 135996088) is 2-[(8-ethoxy-4-methylquinazolin-2-yl)amino]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(8-ethoxy-4-methylquinazolin-2-yl)amino]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(8-ethoxy-4-methylquinazolin-2-yl)amino]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one is CCOc1cccc2c(C)nc(Nc3nc(CSc4nccc(C)n4)cc(=O)[nH]3)nc12.
What is the InChIKey of 2-[(8-ethoxy-4-methylquinazolin-2-yl)amino]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one?
The InChIKey is QENVERSYLJYLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O2S/c1-4-30-16-7-5-6-15-13(3)24-19(27-18(15)16)28-20-25-14(10-17(29)26-20)11-31-21-22-9-8-12(2)23-21/h5-10H,4,11H2,1-3H3,(H2,24,25,26,27,28,29).
What are the key properties of 2-[(8-ethoxy-4-methylquinazolin-2-yl)amino]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one?
2-[(8-ethoxy-4-methylquinazolin-2-yl)amino]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one has a molecular weight of 435.51 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-ethoxy-4-methylquinazolin-2-yl)amino]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135996088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).