(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methylsulfonyl-3-phenylpropanoate

C19H17ClN2O5S — CID 166217122

IUPAC(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methylsulfonyl-3-phenylpropanoate
SMILESCS(=O)(=O)C(Cc1ccccc1)C(=O)OCc1cc(=O)n2cc(Cl)ccc2n1
InChIInChI=1S/C19H17ClN2O5S/c1-28(25,26)16(9-13-5-3-2-4-6-13)19(24)27-12-15-10-18(23)22-11-14(20)7-8-17(22)21-15/h2-8,10-11,16H,9,12H2,1H3
InChIKeyLQGJUJLMRNEHSD-UHFFFAOYSA-N
MW420.87 g/mol
LogP2.05
Rot. Bonds6

About (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methylsulfonyl-3-phenylpropanoate

(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methylsulfonyl-3-phenylpropanoate (PubChem CID 166217122) has the molecular formula C19H17ClN2O5S and a molecular weight of 420.87 g/mol. Its IUPAC name is (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methylsulfonyl-3-phenylpropanoate.

Molecular Properties

Compound Name(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methylsulfonyl-3-phenylpropanoate
PubChem CID166217122
Molecular FormulaC19H17ClN2O5S
Molecular Weight420.87 g/mol
Exact Mass420.05
IUPAC Name(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methylsulfonyl-3-phenylpropanoate
SMILESCS(=O)(=O)C(Cc1ccccc1)C(=O)OCc1cc(=O)n2cc(Cl)ccc2n1
InChIInChI=1S/C19H17ClN2O5S/c1-28(25,26)16(9-13-5-3-2-4-6-13)19(24)27-12-15-10-18(23)22-11-14(20)7-8-17(22)21-15/h2-8,10-11,16H,9,12H2,1H3
InChIKeyLQGJUJLMRNEHSD-UHFFFAOYSA-N
XLogP2.05
TPSA94.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.87
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-3-phenylpropanoate
CID 166333269
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 166333315
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-fluoro-3-phenylpropanoate
CID 166202772
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methylsulfanylbenzoate
CID 18199830
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-benzylbutanoate
CID 166203540
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-methylphenyl)propanoate
CID 166191008
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-chlorobenzoate
CID 18199886
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-but-2-enoate
CID 46827729
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-amino-3-chlorobenzoate
CID 18102747
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-chlorophenyl)-2-hydroxyacetate
CID 166213407
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(9-oxoacridin-10-yl)acetate
CID 16612587
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1H-indole-2-carboxylate
CID 46610857

Frequently Asked Questions

What is the IUPAC name of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methylsulfonyl-3-phenylpropanoate?
The IUPAC name of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methylsulfonyl-3-phenylpropanoate (CID 166217122) is (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methylsulfonyl-3-phenylpropanoate.
What is the SMILES notation for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methylsulfonyl-3-phenylpropanoate?
The canonical SMILES for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methylsulfonyl-3-phenylpropanoate is CS(=O)(=O)C(Cc1ccccc1)C(=O)OCc1cc(=O)n2cc(Cl)ccc2n1.
What is the InChIKey of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methylsulfonyl-3-phenylpropanoate?
The InChIKey is LQGJUJLMRNEHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O5S/c1-28(25,26)16(9-13-5-3-2-4-6-13)19(24)27-12-15-10-18(23)22-11-14(20)7-8-17(22)21-15/h2-8,10-11,16H,9,12H2,1H3.
What are the key properties of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methylsulfonyl-3-phenylpropanoate?
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methylsulfonyl-3-phenylpropanoate has a molecular weight of 420.87 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methylsulfonyl-3-phenylpropanoate is sourced from PubChem (CID 166217122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).