2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-(3,5-dimethylphenyl)acetamide

C19H18ClN3O2S — CID 46332079

IUPAC2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-(3,5-dimethylphenyl)acetamide
SMILESCc1cc(C)cc(NC(=O)CSCc2cc(=O)n3cc(Cl)ccc3n2)c1
InChIInChI=1S/C19H18ClN3O2S/c1-12-5-13(2)7-15(6-12)22-18(24)11-26-10-16-8-19(25)23-9-14(20)3-4-17(23)21-16/h3-9H,10-11H2,1-2H3,(H,22,24)
InChIKeySSMUZMYVNSQKPL-UHFFFAOYSA-N
MW387.89 g/mol
LogP3.84
Rot. Bonds5

About 2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-(3,5-dimethylphenyl)acetamide

2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-(3,5-dimethylphenyl)acetamide (PubChem CID 46332079) has the molecular formula C19H18ClN3O2S and a molecular weight of 387.89 g/mol. Its IUPAC name is 2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-(3,5-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-(3,5-dimethylphenyl)acetamide
PubChem CID46332079
Molecular FormulaC19H18ClN3O2S
Molecular Weight387.89 g/mol
Exact Mass387.08
IUPAC Name2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-(3,5-dimethylphenyl)acetamide
SMILESCc1cc(C)cc(NC(=O)CSCc2cc(=O)n3cc(Cl)ccc3n2)c1
InChIInChI=1S/C19H18ClN3O2S/c1-12-5-13(2)7-15(6-12)22-18(24)11-26-10-16-8-19(25)23-9-14(20)3-4-17(23)21-16/h3-9H,10-11H2,1-2H3,(H,22,24)
InChIKeySSMUZMYVNSQKPL-UHFFFAOYSA-N
XLogP3.84
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-(3,5-dimethylphenyl)acetamide with MolForge

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Related Compounds

2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 46332078
7-chloro-2-(methylsulfanylmethyl)pyrido[1,2-a]pyrimidin-4-one
CID 47263113
3-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-2-methylpropanoic acid
CID 64915298
2-(bromomethyl)-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 81223581
2-[(3-amino-2-methylpropyl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 66226296
7-chloro-2-ethylpyrido[1,2-a]pyrimidin-4-one
CID 118544434
1-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-3-(2,5-dimethylphenyl)urea
CID 46331919
7-chloro-2-[1-(4-chlorophenyl)ethylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 55989165
2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-(2-methylphenyl)acetamide
CID 46332047
2-(aminomethyl)-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 115026649
N-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-2-ethylbutanamide
CID 46331734
2-(2-aminoethylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 43249315

Frequently Asked Questions

What is the IUPAC name of 2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-(3,5-dimethylphenyl)acetamide?
The IUPAC name of 2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-(3,5-dimethylphenyl)acetamide (CID 46332079) is 2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-(3,5-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-(3,5-dimethylphenyl)acetamide?
The canonical SMILES for 2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-(3,5-dimethylphenyl)acetamide is Cc1cc(C)cc(NC(=O)CSCc2cc(=O)n3cc(Cl)ccc3n2)c1.
What is the InChIKey of 2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-(3,5-dimethylphenyl)acetamide?
The InChIKey is SSMUZMYVNSQKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2S/c1-12-5-13(2)7-15(6-12)22-18(24)11-26-10-16-8-19(25)23-9-14(20)3-4-17(23)21-16/h3-9H,10-11H2,1-2H3,(H,22,24).
What are the key properties of 2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-(3,5-dimethylphenyl)acetamide?
2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-(3,5-dimethylphenyl)acetamide has a molecular weight of 387.89 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-(3,5-dimethylphenyl)acetamide is sourced from PubChem (CID 46332079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).