2-[(4,8-dimethylquinazolin-2-yl)amino]-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one

C22H21N5OS — CID 135449809

IUPAC2-[(4,8-dimethylquinazolin-2-yl)amino]-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one
SMILESCc1ccc(SCc2cc(=O)[nH]c(Nc3nc(C)c4cccc(C)c4n3)n2)cc1
InChIInChI=1S/C22H21N5OS/c1-13-7-9-17(10-8-13)29-12-16-11-19(28)25-22(24-16)27-21-23-15(3)18-6-4-5-14(2)20(18)26-21/h4-11H,12H2,1-3H3,(H2,23,24,25,26,27,28)
InChIKeyUQPCRSYSSHTFIA-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.67
Rot. Bonds5

About 2-[(4,8-dimethylquinazolin-2-yl)amino]-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one

2-[(4,8-dimethylquinazolin-2-yl)amino]-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one (PubChem CID 135449809) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is 2-[(4,8-dimethylquinazolin-2-yl)amino]-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(4,8-dimethylquinazolin-2-yl)amino]-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one
PubChem CID135449809
Molecular FormulaC22H21N5OS
Molecular Weight403.51 g/mol
Exact Mass403.15
IUPAC Name2-[(4,8-dimethylquinazolin-2-yl)amino]-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one
SMILESCc1ccc(SCc2cc(=O)[nH]c(Nc3nc(C)c4cccc(C)c4n3)n2)cc1
InChIInChI=1S/C22H21N5OS/c1-13-7-9-17(10-8-13)29-12-16-11-19(28)25-22(24-16)27-21-23-15(3)18-6-4-5-14(2)20(18)26-21/h4-11H,12H2,1-3H3,(H2,23,24,25,26,27,28)
InChIKeyUQPCRSYSSHTFIA-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

Analyze 2-[(4,8-dimethylquinazolin-2-yl)amino]-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one with MolForge

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Related Compounds

6-{[(4-chlorophenyl)sulfanyl]methyl}-2-[(4-methylquinazolin-2-yl)amino]pyrimidin-4(1H)-one
CID 135449834
2-(2-Cyclopropyl-quinazolin-4-ylsulfanyl)-N-m-tolyl-acetamide
CID 856981
2-[2-(1-Adamantyl)quinazolin-4-yl]sulfanylacetamide
CID 3221498
2-(4,6-Dimethyl-quinazolin-2-ylamino)-6-phenyl-pyrimidin-4-ol
CID 135407552
2-[(4,6-dimethylquinazolin-2-yl)amino]-6-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl}pyrimidin-4(3H)-one
CID 135416156
6-{[(4-Methylphenyl)thio]methyl}-2-[(4-methylquinazolin-2-yl)amino]pyrimidin-4-ol
CID 135496492
5,6-dimethyl-2-[(4,6,8-trimethylquinazolin-2-yl)amino]pyrimidin-4(1H)-one
CID 135402276
6-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-2-[(4,6-dimethylquinazolin-2-yl)amino]pyrimidin-4(1H)-one
CID 135425015
5-(4-Hexylphenyl)sulfanylquinazoline-2,4-diamine
CID 462584
2-(2-m-Tolyl-5,6,7,8-tetrahydro-quinazolin-4-ylsulfanyl)-acetamide
CID 1083055
N-(3-Acetylamino-phenyl)-2-(2-cyclopropyl-quinazolin-4-ylsulfanyl)-acetamide
CID 1435153
2-(2-Benzyl-quinazolin-4-ylsulfanyl)-N-tert-butyl-acetamide
CID 1442488

Frequently Asked Questions

What is the IUPAC name of 2-[(4,8-dimethylquinazolin-2-yl)amino]-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[(4,8-dimethylquinazolin-2-yl)amino]-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one (CID 135449809) is 2-[(4,8-dimethylquinazolin-2-yl)amino]-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(4,8-dimethylquinazolin-2-yl)amino]-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(4,8-dimethylquinazolin-2-yl)amino]-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one is Cc1ccc(SCc2cc(=O)[nH]c(Nc3nc(C)c4cccc(C)c4n3)n2)cc1.
What is the InChIKey of 2-[(4,8-dimethylquinazolin-2-yl)amino]-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one?
The InChIKey is UQPCRSYSSHTFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS/c1-13-7-9-17(10-8-13)29-12-16-11-19(28)25-22(24-16)27-21-23-15(3)18-6-4-5-14(2)20(18)26-21/h4-11H,12H2,1-3H3,(H2,23,24,25,26,27,28).
What are the key properties of 2-[(4,8-dimethylquinazolin-2-yl)amino]-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one?
2-[(4,8-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-[(4,8-dimethylquinazolin-2-yl)amino]-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135449809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).