(2S)-1-[2,4-dichloro-3-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid

C21H19Cl2N3O6S — CID 18739689

IUPAC(2S)-1-[2,4-dichloro-3-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESCc1cc(=O)n2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCC[C@H]4C(=O)O)c3Cl)c2n1
InChIInChI=1S/C21H19Cl2N3O6S/c1-12-10-18(27)25-8-3-5-16(20(25)24-12)32-11-13-14(22)6-7-17(19(13)23)33(30,31)26-9-2-4-15(26)21(28)29/h3,5-8,10,15H,2,4,9,11H2,1H3,(H,28,29)/t15-/m0/s1
InChIKeyGXNKFWZAOWKYPZ-HNNXBMFYSA-N
MW512.37 g/mol
LogP3.13
Rot. Bonds6

About (2S)-1-[2,4-dichloro-3-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid

(2S)-1-[2,4-dichloro-3-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 18739689) has the molecular formula C21H19Cl2N3O6S and a molecular weight of 512.37 g/mol. Its IUPAC name is (2S)-1-[2,4-dichloro-3-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2,4-dichloro-3-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid
PubChem CID18739689
Molecular FormulaC21H19Cl2N3O6S
Molecular Weight512.37 g/mol
Exact Mass511.04
IUPAC Name(2S)-1-[2,4-dichloro-3-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESCc1cc(=O)n2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCC[C@H]4C(=O)O)c3Cl)c2n1
InChIInChI=1S/C21H19Cl2N3O6S/c1-12-10-18(27)25-8-3-5-16(20(25)24-12)32-11-13-14(22)6-7-17(19(13)23)33(30,31)26-9-2-4-15(26)21(28)29/h3,5-8,10,15H,2,4,9,11H2,1H3,(H,28,29)/t15-/m0/s1
InChIKeyGXNKFWZAOWKYPZ-HNNXBMFYSA-N
XLogP3.13
TPSA118.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.37
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[2,4-dichloro-3-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2,4-dichloro-3-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2,4-dichloro-3-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid (CID 18739689) is (2S)-1-[2,4-dichloro-3-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2,4-dichloro-3-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2,4-dichloro-3-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid is Cc1cc(=O)n2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCC[C@H]4C(=O)O)c3Cl)c2n1.
What is the InChIKey of (2S)-1-[2,4-dichloro-3-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is GXNKFWZAOWKYPZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O6S/c1-12-10-18(27)25-8-3-5-16(20(25)24-12)32-11-13-14(22)6-7-17(19(13)23)33(30,31)26-9-2-4-15(26)21(28)29/h3,5-8,10,15H,2,4,9,11H2,1H3,(H,28,29)/t15-/m0/s1.
What are the key properties of (2S)-1-[2,4-dichloro-3-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid?
(2S)-1-[2,4-dichloro-3-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 512.37 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2,4-dichloro-3-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18739689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).