4-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one

C22H18N6O3S — CID 135762341

IUPAC4-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one
SMILESCOc1ccc2nc(Nc3nc(CSc4nc5ccccc5o4)cc(=O)[nH]3)nc(C)c2c1
InChIInChI=1S/C22H18N6O3S/c1-12-15-10-14(30-2)7-8-16(15)25-20(23-12)28-21-24-13(9-19(29)27-21)11-32-22-26-17-5-3-4-6-18(17)31-22/h3-10H,11H2,1-2H3,(H2,23,24,25,27,28,29)
InChIKeyLNNRHMPAWUJGSF-UHFFFAOYSA-N
MW446.49 g/mol
LogP4.21
Rot. Bonds6

About 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one

4-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one (PubChem CID 135762341) has the molecular formula C22H18N6O3S and a molecular weight of 446.49 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one
PubChem CID135762341
Molecular FormulaC22H18N6O3S
Molecular Weight446.49 g/mol
Exact Mass446.12
IUPAC Name4-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one
SMILESCOc1ccc2nc(Nc3nc(CSc4nc5ccccc5o4)cc(=O)[nH]3)nc(C)c2c1
InChIInChI=1S/C22H18N6O3S/c1-12-15-10-14(30-2)7-8-16(15)25-20(23-12)28-21-24-13(9-19(29)27-21)11-32-22-26-17-5-3-4-6-18(17)31-22/h3-10H,11H2,1-2H3,(H2,23,24,25,27,28,29)
InChIKeyLNNRHMPAWUJGSF-UHFFFAOYSA-N
XLogP4.21
TPSA118.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one with MolForge

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Related Compounds

2-[(4-methylquinazolin-2-yl)amino]-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 135653218
2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-4-(2-methoxyphenyl)-1H-pyrimidin-6-one
CID 135645112
6-methoxy-2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-3H-quinazolin-4-one
CID 135448199
4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-[(6-ethyl-4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one
CID 135894885
2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-8-methyl-3H-quinazolin-4-one
CID 135440093
2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-4-hydroxy-1H-pyrimidin-6-one
CID 780214
2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-4-(2-methylphenyl)-1H-pyrimidin-6-one
CID 135895753
2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135435517
2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-4-methyl-5-prop-2-enyl-1H-pyrimidin-6-one
CID 135645254
4-(3,4-dimethoxyphenyl)-2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one
CID 135895760
4-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-(4-ethylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 135762396
2-[(8-methoxy-4-methylquinazolin-2-yl)amino]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one
CID 135996087

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one (CID 135762341) is 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one is COc1ccc2nc(Nc3nc(CSc4nc5ccccc5o4)cc(=O)[nH]3)nc(C)c2c1.
What is the InChIKey of 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is LNNRHMPAWUJGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O3S/c1-12-15-10-14(30-2)7-8-16(15)25-20(23-12)28-21-24-13(9-19(29)27-21)11-32-22-26-17-5-3-4-6-18(17)31-22/h3-10H,11H2,1-2H3,(H2,23,24,25,27,28,29).
What are the key properties of 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one?
4-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 446.49 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 135762341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).