(2S)-N-[2-(4-methoxyphenyl)sulfonylethyl]-2-methyl-4-oxo-3H-pyrido[1,2-a]pyrimidine-2-carboxamide

C19H21N3O5S — CID 92627141

IUPAC(2S)-N-[2-(4-methoxyphenyl)sulfonylethyl]-2-methyl-4-oxo-3H-pyrido[1,2-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)CCNC(=O)[C@]2(C)CC(=O)N3C=CC=CC3=N2)cc1
InChIInChI=1S/C19H21N3O5S/c1-19(13-17(23)22-11-4-3-5-16(22)21-19)18(24)20-10-12-28(25,26)15-8-6-14(27-2)7-9-15/h3-9,11H,10,12-13H2,1-2H3,(H,20,24)/t19-/m0/s1
InChIKeyDMEYKHLINODFGU-IBGZPJMESA-N
MW403.46 g/mol
LogP1.06
Rot. Bonds6

About (2S)-N-[2-(4-methoxyphenyl)sulfonylethyl]-2-methyl-4-oxo-3H-pyrido[1,2-a]pyrimidine-2-carboxamide

(2S)-N-[2-(4-methoxyphenyl)sulfonylethyl]-2-methyl-4-oxo-3H-pyrido[1,2-a]pyrimidine-2-carboxamide (PubChem CID 92627141) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is (2S)-N-[2-(4-methoxyphenyl)sulfonylethyl]-2-methyl-4-oxo-3H-pyrido[1,2-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(4-methoxyphenyl)sulfonylethyl]-2-methyl-4-oxo-3H-pyrido[1,2-a]pyrimidine-2-carboxamide
PubChem CID92627141
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Name(2S)-N-[2-(4-methoxyphenyl)sulfonylethyl]-2-methyl-4-oxo-3H-pyrido[1,2-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)CCNC(=O)[C@]2(C)CC(=O)N3C=CC=CC3=N2)cc1
InChIInChI=1S/C19H21N3O5S/c1-19(13-17(23)22-11-4-3-5-16(22)21-19)18(24)20-10-12-28(25,26)15-8-6-14(27-2)7-9-15/h3-9,11H,10,12-13H2,1-2H3,(H,20,24)/t19-/m0/s1
InChIKeyDMEYKHLINODFGU-IBGZPJMESA-N
XLogP1.06
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(4-methoxyphenyl)sulfonylethyl]-2-methyl-4-oxo-3H-pyrido[1,2-a]pyrimidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-(4-methoxyphenyl)sulfonylethyl]-2-methyl-4-oxo-3H-pyrido[1,2-a]pyrimidine-2-carboxamide (CID 92627141) is (2S)-N-[2-(4-methoxyphenyl)sulfonylethyl]-2-methyl-4-oxo-3H-pyrido[1,2-a]pyrimidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-(4-methoxyphenyl)sulfonylethyl]-2-methyl-4-oxo-3H-pyrido[1,2-a]pyrimidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-(4-methoxyphenyl)sulfonylethyl]-2-methyl-4-oxo-3H-pyrido[1,2-a]pyrimidine-2-carboxamide is COc1ccc(S(=O)(=O)CCNC(=O)[C@]2(C)CC(=O)N3C=CC=CC3=N2)cc1.
What is the InChIKey of (2S)-N-[2-(4-methoxyphenyl)sulfonylethyl]-2-methyl-4-oxo-3H-pyrido[1,2-a]pyrimidine-2-carboxamide?
The InChIKey is DMEYKHLINODFGU-IBGZPJMESA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-19(13-17(23)22-11-4-3-5-16(22)21-19)18(24)20-10-12-28(25,26)15-8-6-14(27-2)7-9-15/h3-9,11H,10,12-13H2,1-2H3,(H,20,24)/t19-/m0/s1.
What are the key properties of (2S)-N-[2-(4-methoxyphenyl)sulfonylethyl]-2-methyl-4-oxo-3H-pyrido[1,2-a]pyrimidine-2-carboxamide?
(2S)-N-[2-(4-methoxyphenyl)sulfonylethyl]-2-methyl-4-oxo-3H-pyrido[1,2-a]pyrimidine-2-carboxamide has a molecular weight of 403.46 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(4-methoxyphenyl)sulfonylethyl]-2-methyl-4-oxo-3H-pyrido[1,2-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 92627141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).