7-chloro-3-(2,3-dimethylphenyl)-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]quinazolin-4-one

C26H21ClN4O2S — CID 42986598

IUPAC7-chloro-3-(2,3-dimethylphenyl)-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]quinazolin-4-one
SMILESCc1ccc2nc(CSc3nc4cc(Cl)ccc4c(=O)n3-c3cccc(C)c3C)cc(=O)n2c1
InChIInChI=1S/C26H21ClN4O2S/c1-15-7-10-23-28-19(12-24(32)30(23)13-15)14-34-26-29-21-11-18(27)8-9-20(21)25(33)31(26)22-6-4-5-16(2)17(22)3/h4-13H,14H2,1-3H3
InChIKeyNKOQROOLDAVMMZ-UHFFFAOYSA-N
MW489.00 g/mol
LogP5.26
Rot. Bonds4

About 7-chloro-3-(2,3-dimethylphenyl)-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]quinazolin-4-one

7-chloro-3-(2,3-dimethylphenyl)-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]quinazolin-4-one (PubChem CID 42986598) has the molecular formula C26H21ClN4O2S and a molecular weight of 489.00 g/mol. Its IUPAC name is 7-chloro-3-(2,3-dimethylphenyl)-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-3-(2,3-dimethylphenyl)-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]quinazolin-4-one
PubChem CID42986598
Molecular FormulaC26H21ClN4O2S
Molecular Weight489.00 g/mol
Exact Mass488.11
IUPAC Name7-chloro-3-(2,3-dimethylphenyl)-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]quinazolin-4-one
SMILESCc1ccc2nc(CSc3nc4cc(Cl)ccc4c(=O)n3-c3cccc(C)c3C)cc(=O)n2c1
InChIInChI=1S/C26H21ClN4O2S/c1-15-7-10-23-28-19(12-24(32)30(23)13-15)14-34-26-29-21-11-18(27)8-9-20(21)25(33)31(26)22-6-4-5-16(2)17(22)3/h4-13H,14H2,1-3H3
InChIKeyNKOQROOLDAVMMZ-UHFFFAOYSA-N
XLogP5.26
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.00
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-chloro-3-(2,3-dimethylphenyl)-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one
CID 35191278
7-chloro-2-[[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 46641963
2-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-3-(2-methylphenyl)quinazolin-4-one
CID 5028946
2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 16532750
7-methyl-2-[[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 46814093
2-[7-chloro-3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 42986269
7-chloro-3-(2,3-dimethylphenyl)-2-(3-oxobutan-2-ylsulfanyl)quinazolin-4-one
CID 46794726
3-(3-chlorophenyl)-2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]quinazolin-4-one
CID 18206190
2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]-3-(2,3-dimethylphenyl)quinazolin-4-one
CID 60585771
2-[7-chloro-3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyano-3-methylbutan-2-yl)acetamide
CID 42984840
7-chloro-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 18203355
7-chloro-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 46610799

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(2,3-dimethylphenyl)-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 7-chloro-3-(2,3-dimethylphenyl)-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]quinazolin-4-one (CID 42986598) is 7-chloro-3-(2,3-dimethylphenyl)-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 7-chloro-3-(2,3-dimethylphenyl)-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 7-chloro-3-(2,3-dimethylphenyl)-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]quinazolin-4-one is Cc1ccc2nc(CSc3nc4cc(Cl)ccc4c(=O)n3-c3cccc(C)c3C)cc(=O)n2c1.
What is the InChIKey of 7-chloro-3-(2,3-dimethylphenyl)-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]quinazolin-4-one?
The InChIKey is NKOQROOLDAVMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O2S/c1-15-7-10-23-28-19(12-24(32)30(23)13-15)14-34-26-29-21-11-18(27)8-9-20(21)25(33)31(26)22-6-4-5-16(2)17(22)3/h4-13H,14H2,1-3H3.
What are the key properties of 7-chloro-3-(2,3-dimethylphenyl)-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]quinazolin-4-one?
7-chloro-3-(2,3-dimethylphenyl)-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]quinazolin-4-one has a molecular weight of 489.00 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(2,3-dimethylphenyl)-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 42986598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).