3-(2-chlorophenyl)-5-methyl-2-(7H-purin-8-ylsulfanylmethyl)quinazolin-4-one

C21H15ClN6OS — CID 126599582

IUPAC3-(2-chlorophenyl)-5-methyl-2-(7H-purin-8-ylsulfanylmethyl)quinazolin-4-one
SMILESCc1cccc2nc(CSc3nc4ncncc4[nH]3)n(-c3ccccc3Cl)c(=O)c12
InChIInChI=1S/C21H15ClN6OS/c1-12-5-4-7-14-18(12)20(29)28(16-8-3-2-6-13(16)22)17(25-14)10-30-21-26-15-9-23-11-24-19(15)27-21/h2-9,11H,10H2,1H3,(H,23,24,26,27)
InChIKeyNCMFYVIGQOVOJA-UHFFFAOYSA-N
MW434.91 g/mol
LogP4.31
Rot. Bonds4

About 3-(2-chlorophenyl)-5-methyl-2-(7H-purin-8-ylsulfanylmethyl)quinazolin-4-one

3-(2-chlorophenyl)-5-methyl-2-(7H-purin-8-ylsulfanylmethyl)quinazolin-4-one (PubChem CID 126599582) has the molecular formula C21H15ClN6OS and a molecular weight of 434.91 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-5-methyl-2-(7H-purin-8-ylsulfanylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-5-methyl-2-(7H-purin-8-ylsulfanylmethyl)quinazolin-4-one
PubChem CID126599582
Molecular FormulaC21H15ClN6OS
Molecular Weight434.91 g/mol
Exact Mass434.07
IUPAC Name3-(2-chlorophenyl)-5-methyl-2-(7H-purin-8-ylsulfanylmethyl)quinazolin-4-one
SMILESCc1cccc2nc(CSc3nc4ncncc4[nH]3)n(-c3ccccc3Cl)c(=O)c12
InChIInChI=1S/C21H15ClN6OS/c1-12-5-4-7-14-18(12)20(29)28(16-8-3-2-6-13(16)22)17(25-14)10-30-21-26-15-9-23-11-24-19(15)27-21/h2-9,11H,10H2,1H3,(H,23,24,26,27)
InChIKeyNCMFYVIGQOVOJA-UHFFFAOYSA-N
XLogP4.31
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.91
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]-5-methyl-2-(7H-purin-8-ylsulfanylmethyl)quinazolin-4-one
CID 91505687
2-[(4-amino-1,3,5-triazin-2-yl)sulfanylmethyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
CID 10221995
2-[(2-amino-7H-purin-8-yl)sulfanylmethyl]-3-(cyclopropylmethyl)-5-methylquinazolin-4-one
CID 90913790
3-(2-chlorophenyl)-5-methoxy-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one
CID 10138837
3-(2-chlorophenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one
CID 1093514
3-(2-chlorophenyl)-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)quinazolin-4-one
CID 23562728
2-[(2-amino-6-chloropurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
CID 10181189
methyl 2-[5-methyl-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]acetate
CID 139035369
3-(2-fluorophenyl)-5-methyl-2-(7H-purin-6-ylmethylsulfanyl)quinazolin-4-one
CID 172765508
1-phenyl-2-(7H-purin-8-ylsulfanyl)ethanone
CID 570633
3-(2-chlorophenyl)-5-(dimethylamino)-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one
CID 20871489
5-chloro-2-ethyl-3-(2-methoxyphenyl)quinazolin-4-one
CID 129190696

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-5-methyl-2-(7H-purin-8-ylsulfanylmethyl)quinazolin-4-one?
The IUPAC name of 3-(2-chlorophenyl)-5-methyl-2-(7H-purin-8-ylsulfanylmethyl)quinazolin-4-one (CID 126599582) is 3-(2-chlorophenyl)-5-methyl-2-(7H-purin-8-ylsulfanylmethyl)quinazolin-4-one.
What is the SMILES notation for 3-(2-chlorophenyl)-5-methyl-2-(7H-purin-8-ylsulfanylmethyl)quinazolin-4-one?
The canonical SMILES for 3-(2-chlorophenyl)-5-methyl-2-(7H-purin-8-ylsulfanylmethyl)quinazolin-4-one is Cc1cccc2nc(CSc3nc4ncncc4[nH]3)n(-c3ccccc3Cl)c(=O)c12.
What is the InChIKey of 3-(2-chlorophenyl)-5-methyl-2-(7H-purin-8-ylsulfanylmethyl)quinazolin-4-one?
The InChIKey is NCMFYVIGQOVOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN6OS/c1-12-5-4-7-14-18(12)20(29)28(16-8-3-2-6-13(16)22)17(25-14)10-30-21-26-15-9-23-11-24-19(15)27-21/h2-9,11H,10H2,1H3,(H,23,24,26,27).
What are the key properties of 3-(2-chlorophenyl)-5-methyl-2-(7H-purin-8-ylsulfanylmethyl)quinazolin-4-one?
3-(2-chlorophenyl)-5-methyl-2-(7H-purin-8-ylsulfanylmethyl)quinazolin-4-one has a molecular weight of 434.91 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-5-methyl-2-(7H-purin-8-ylsulfanylmethyl)quinazolin-4-one is sourced from PubChem (CID 126599582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).