(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate

C20H18ClN3O6S — CID 43050635

IUPAC(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
SMILESCC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)OCc2cc(=O)n3cc(Cl)ccc3n2)cc1
InChIInChI=1S/C20H18ClN3O6S/c1-13(25)14-3-6-17(7-4-14)31(28,29)23(2)11-20(27)30-12-16-9-19(26)24-10-15(21)5-8-18(24)22-16/h3-10H,11-12H2,1-2H3
InChIKeyXQLYLHFHBUXUQH-UHFFFAOYSA-N
MW463.90 g/mol
LogP1.91
Rot. Bonds7

About (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate

(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate (PubChem CID 43050635) has the molecular formula C20H18ClN3O6S and a molecular weight of 463.90 g/mol. Its IUPAC name is (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
PubChem CID43050635
Molecular FormulaC20H18ClN3O6S
Molecular Weight463.90 g/mol
Exact Mass463.06
IUPAC Name(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
SMILESCC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)OCc2cc(=O)n3cc(Cl)ccc3n2)cc1
InChIInChI=1S/C20H18ClN3O6S/c1-13(25)14-3-6-17(7-4-14)31(28,29)23(2)11-20(27)30-12-16-9-19(26)24-10-15(21)5-8-18(24)22-16/h3-10H,11-12H2,1-2H3
InChIKeyXQLYLHFHBUXUQH-UHFFFAOYSA-N
XLogP1.91
TPSA115.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.90
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate?
The IUPAC name of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate (CID 43050635) is (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate is CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)OCc2cc(=O)n3cc(Cl)ccc3n2)cc1.
What is the InChIKey of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate?
The InChIKey is XQLYLHFHBUXUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O6S/c1-13(25)14-3-6-17(7-4-14)31(28,29)23(2)11-20(27)30-12-16-9-19(26)24-10-15(21)5-8-18(24)22-16/h3-10H,11-12H2,1-2H3.
What are the key properties of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate?
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate has a molecular weight of 463.90 g/mol, XLogP of 1.91, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 43050635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).