7-chloro-2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

C21H15ClN6O2S — CID 135647997

IUPAC7-chloro-2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc(-n2c(SCc3cc(=O)n4cc(Cl)ccc4n3)nc3c(=O)[nH]cnc32)cc1
InChIInChI=1S/C21H15ClN6O2S/c1-12-2-5-15(6-3-12)28-19-18(20(30)24-11-23-19)26-21(28)31-10-14-8-17(29)27-9-13(22)4-7-16(27)25-14/h2-9,11H,10H2,1H3,(H,23,24,30)
InChIKeyVMQPGXPKNMZYIA-UHFFFAOYSA-N
MW450.91 g/mol
LogP3.37
Rot. Bonds4

About 7-chloro-2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

7-chloro-2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 135647997) has the molecular formula C21H15ClN6O2S and a molecular weight of 450.91 g/mol. Its IUPAC name is 7-chloro-2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-chloro-2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID135647997
Molecular FormulaC21H15ClN6O2S
Molecular Weight450.91 g/mol
Exact Mass450.07
IUPAC Name7-chloro-2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc(-n2c(SCc3cc(=O)n4cc(Cl)ccc4n3)nc3c(=O)[nH]cnc32)cc1
InChIInChI=1S/C21H15ClN6O2S/c1-12-2-5-15(6-3-12)28-19-18(20(30)24-11-23-19)26-21(28)31-10-14-8-17(29)27-9-13(22)4-7-16(27)25-14/h2-9,11H,10H2,1H3,(H,23,24,30)
InChIKeyVMQPGXPKNMZYIA-UHFFFAOYSA-N
XLogP3.37
TPSA97.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.91
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-chloro-2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one with MolForge

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Related Compounds

9-(4-methylphenyl)-8-[(3-methylphenyl)methylsulfanyl]-1H-purin-6-one
CID 135647975
7-chloro-2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 60605241
7-methyl-2-[[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 46814093
8-[(3-methylphenyl)methylsulfanyl]-9-phenyl-1H-purin-6-one
CID 135969771
7-chloro-2-[(1-methyltetrazol-5-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 18199846
2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one
CID 4146313
5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(3,4-dimethylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 5071015
7-chloro-2-(methylsulfanylmethyl)pyrido[1,2-a]pyrimidin-4-one
CID 47263113
7-chloro-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 46610799
7-chloro-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 46610849
7-chloro-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 18203355
3-(4-bromophenyl)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 4146311

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-chloro-2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (CID 135647997) is 7-chloro-2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-chloro-2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-chloro-2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is Cc1ccc(-n2c(SCc3cc(=O)n4cc(Cl)ccc4n3)nc3c(=O)[nH]cnc32)cc1.
What is the InChIKey of 7-chloro-2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is VMQPGXPKNMZYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN6O2S/c1-12-2-5-15(6-3-12)28-19-18(20(30)24-11-23-19)26-21(28)31-10-14-8-17(29)27-9-13(22)4-7-16(27)25-14/h2-9,11H,10H2,1H3,(H,23,24,30).
What are the key properties of 7-chloro-2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
7-chloro-2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 450.91 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 135647997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).