7-chloro-2-[1-(4-chlorophenyl)ethylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

C17H14Cl2N2OS — CID 55989165

IUPAC7-chloro-2-[1-(4-chlorophenyl)ethylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCC(SCc1cc(=O)n2cc(Cl)ccc2n1)c1ccc(Cl)cc1
InChIInChI=1S/C17H14Cl2N2OS/c1-11(12-2-4-13(18)5-3-12)23-10-15-8-17(22)21-9-14(19)6-7-16(21)20-15/h2-9,11H,10H2,1H3
InChIKeySJPHRYZZURZEPH-UHFFFAOYSA-N
MW365.29 g/mol
LogP5.00
Rot. Bonds4

About 7-chloro-2-[1-(4-chlorophenyl)ethylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

7-chloro-2-[1-(4-chlorophenyl)ethylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 55989165) has the molecular formula C17H14Cl2N2OS and a molecular weight of 365.29 g/mol. Its IUPAC name is 7-chloro-2-[1-(4-chlorophenyl)ethylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-chloro-2-[1-(4-chlorophenyl)ethylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID55989165
Molecular FormulaC17H14Cl2N2OS
Molecular Weight365.29 g/mol
Exact Mass364.02
IUPAC Name7-chloro-2-[1-(4-chlorophenyl)ethylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCC(SCc1cc(=O)n2cc(Cl)ccc2n1)c1ccc(Cl)cc1
InChIInChI=1S/C17H14Cl2N2OS/c1-11(12-2-4-13(18)5-3-12)23-10-15-8-17(22)21-9-14(19)6-7-16(21)20-15/h2-9,11H,10H2,1H3
InChIKeySJPHRYZZURZEPH-UHFFFAOYSA-N
XLogP5.00
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.29
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-chloro-2-(methylsulfanylmethyl)pyrido[1,2-a]pyrimidin-4-one
CID 47263113
7-chloro-2-ethylpyrido[1,2-a]pyrimidin-4-one
CID 118544434
7-chloro-2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 92846184
2-[(3-amino-2-methylpropyl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 66226296
2-[(2-aminophenyl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 43248886
3-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-2-methylpropanoic acid
CID 64915298
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 166333315
2-(bromomethyl)-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 81223581
2-(aminomethyl)-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 115026649
7-chloro-2-[(1-methyltetrazol-5-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 18199846
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl N'-aminocarbamimidothioate
CID 77059875
7-chloro-2-[[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 92784199

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[1-(4-chlorophenyl)ethylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-chloro-2-[1-(4-chlorophenyl)ethylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (CID 55989165) is 7-chloro-2-[1-(4-chlorophenyl)ethylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-chloro-2-[1-(4-chlorophenyl)ethylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-chloro-2-[1-(4-chlorophenyl)ethylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is CC(SCc1cc(=O)n2cc(Cl)ccc2n1)c1ccc(Cl)cc1.
What is the InChIKey of 7-chloro-2-[1-(4-chlorophenyl)ethylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is SJPHRYZZURZEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2OS/c1-11(12-2-4-13(18)5-3-12)23-10-15-8-17(22)21-9-14(19)6-7-16(21)20-15/h2-9,11H,10H2,1H3.
What are the key properties of 7-chloro-2-[1-(4-chlorophenyl)ethylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
7-chloro-2-[1-(4-chlorophenyl)ethylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 365.29 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[1-(4-chlorophenyl)ethylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 55989165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).