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

C19H18ClN3O4S — CID 46332027

IUPACN-(5-chloro-2,4-dimethoxyphenyl)-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]acetamide
SMILESCOc1cc(OC)c(NC(=O)CSCc2cc(=O)n3ccccc3n2)cc1Cl
InChIInChI=1S/C19H18ClN3O4S/c1-26-15-9-16(27-2)14(8-13(15)20)22-18(24)11-28-10-12-7-19(25)23-6-4-3-5-17(23)21-12/h3-9H,10-11H2,1-2H3,(H,22,24)
InChIKeyXPGWWBUAPHPMSR-UHFFFAOYSA-N
MW419.89 g/mol
LogP3.24
Rot. Bonds7

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

N-(5-chloro-2,4-dimethoxyphenyl)-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]acetamide (PubChem CID 46332027) has the molecular formula C19H18ClN3O4S and a molecular weight of 419.89 g/mol. Its IUPAC name is N-(5-chloro-2,4-dimethoxyphenyl)-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2,4-dimethoxyphenyl)-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]acetamide
PubChem CID46332027
Molecular FormulaC19H18ClN3O4S
Molecular Weight419.89 g/mol
Exact Mass419.07
IUPAC NameN-(5-chloro-2,4-dimethoxyphenyl)-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]acetamide
SMILESCOc1cc(OC)c(NC(=O)CSCc2cc(=O)n3ccccc3n2)cc1Cl
InChIInChI=1S/C19H18ClN3O4S/c1-26-15-9-16(27-2)14(8-13(15)20)22-18(24)11-28-10-12-7-19(25)23-6-4-3-5-17(23)21-12/h3-9H,10-11H2,1-2H3,(H,22,24)
InChIKeyXPGWWBUAPHPMSR-UHFFFAOYSA-N
XLogP3.24
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-chloro-2,5-dimethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 9162762
N-(3-chloro-4-methoxyphenyl)-2-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 46332044
N-(5-chloro-2,4-dimethoxyphenyl)-2-(pyridin-3-ylmethylsulfanyl)acetamide
CID 55666455
2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-(2-methylphenyl)acetamide
CID 46332047
2-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 26877190
2-[(3,4-dichlorophenyl)methylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 4849248
2-(4-chlorophenyl)sulfanyl-N-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]acetamide
CID 46355858
2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 46332078
N-(5-chloro-2,4-dimethoxyphenyl)-2-(4-oxoquinolin-1-yl)acetamide
CID 47780117
1-(2-chlorophenyl)-3-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]urea
CID 46355871
N-(5-chloro-2,4-dimethoxyphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 18558607
2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide
CID 55506036

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]acetamide?
The IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]acetamide (CID 46332027) is N-(5-chloro-2,4-dimethoxyphenyl)-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(5-chloro-2,4-dimethoxyphenyl)-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]acetamide?
The canonical SMILES for N-(5-chloro-2,4-dimethoxyphenyl)-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]acetamide is COc1cc(OC)c(NC(=O)CSCc2cc(=O)n3ccccc3n2)cc1Cl.
What is the InChIKey of N-(5-chloro-2,4-dimethoxyphenyl)-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]acetamide?
The InChIKey is XPGWWBUAPHPMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O4S/c1-26-15-9-16(27-2)14(8-13(15)20)22-18(24)11-28-10-12-7-19(25)23-6-4-3-5-17(23)21-12/h3-9H,10-11H2,1-2H3,(H,22,24).
What are the key properties of N-(5-chloro-2,4-dimethoxyphenyl)-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]acetamide?
N-(5-chloro-2,4-dimethoxyphenyl)-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]acetamide has a molecular weight of 419.89 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2,4-dimethoxyphenyl)-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 46332027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).