2-[(4,7-dimethylquinazolin-2-yl)amino]-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one

C22H21N5OS — CID 135404683

IUPAC2-[(4,7-dimethylquinazolin-2-yl)amino]-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one
SMILESCc1ccc(SCc2cc(=O)[nH]c(Nc3nc(C)c4ccc(C)cc4n3)n2)cc1
InChIInChI=1S/C22H21N5OS/c1-13-4-7-17(8-5-13)29-12-16-11-20(28)26-22(24-16)27-21-23-15(3)18-9-6-14(2)10-19(18)25-21/h4-11H,12H2,1-3H3,(H2,23,24,25,26,27,28)
InChIKeyYKUSHFGLWXCCAP-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.67
Rot. Bonds5

About 2-[(4,7-dimethylquinazolin-2-yl)amino]-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one

2-[(4,7-dimethylquinazolin-2-yl)amino]-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one (PubChem CID 135404683) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is 2-[(4,7-dimethylquinazolin-2-yl)amino]-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(4,7-dimethylquinazolin-2-yl)amino]-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one
PubChem CID135404683
Molecular FormulaC22H21N5OS
Molecular Weight403.51 g/mol
Exact Mass403.15
IUPAC Name2-[(4,7-dimethylquinazolin-2-yl)amino]-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one
SMILESCc1ccc(SCc2cc(=O)[nH]c(Nc3nc(C)c4ccc(C)cc4n3)n2)cc1
InChIInChI=1S/C22H21N5OS/c1-13-4-7-17(8-5-13)29-12-16-11-20(28)26-22(24-16)27-21-23-15(3)18-9-6-14(2)10-19(18)25-21/h4-11H,12H2,1-3H3,(H2,23,24,25,26,27,28)
InChIKeyYKUSHFGLWXCCAP-UHFFFAOYSA-N
XLogP4.67
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,7-dimethylquinazolin-2-yl)amino]-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[(4,7-dimethylquinazolin-2-yl)amino]-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one (CID 135404683) is 2-[(4,7-dimethylquinazolin-2-yl)amino]-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(4,7-dimethylquinazolin-2-yl)amino]-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(4,7-dimethylquinazolin-2-yl)amino]-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one is Cc1ccc(SCc2cc(=O)[nH]c(Nc3nc(C)c4ccc(C)cc4n3)n2)cc1.
What is the InChIKey of 2-[(4,7-dimethylquinazolin-2-yl)amino]-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one?
The InChIKey is YKUSHFGLWXCCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS/c1-13-4-7-17(8-5-13)29-12-16-11-20(28)26-22(24-16)27-21-23-15(3)18-9-6-14(2)10-19(18)25-21/h4-11H,12H2,1-3H3,(H2,23,24,25,26,27,28).
What are the key properties of 2-[(4,7-dimethylquinazolin-2-yl)amino]-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one?
2-[(4,7-dimethylquinazolin-2-yl)amino]-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one has a molecular weight of 403.51 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,7-dimethylquinazolin-2-yl)amino]-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135404683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).