6-oxo-2-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1H-pyrimidine-5-carboxylic acid

C17H19N3O5S — CID 53214769

IUPAC6-oxo-2-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1H-pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(CCc2ccc(S(=O)(=O)N3CCCC3)cc2)[nH]c1=O
InChIInChI=1S/C17H19N3O5S/c21-16-14(17(22)23)11-18-15(19-16)8-5-12-3-6-13(7-4-12)26(24,25)20-9-1-2-10-20/h3-4,6-7,11H,1-2,5,8-10H2,(H,22,23)(H,18,19,21)
InChIKeyURSHSYCJJPUGRG-UHFFFAOYSA-N
MW377.42 g/mol
LogP1.04
Rot. Bonds6

About 6-oxo-2-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1H-pyrimidine-5-carboxylic acid

6-oxo-2-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1H-pyrimidine-5-carboxylic acid (PubChem CID 53214769) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is 6-oxo-2-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name6-oxo-2-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1H-pyrimidine-5-carboxylic acid
PubChem CID53214769
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Name6-oxo-2-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1H-pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(CCc2ccc(S(=O)(=O)N3CCCC3)cc2)[nH]c1=O
InChIInChI=1S/C17H19N3O5S/c21-16-14(17(22)23)11-18-15(19-16)8-5-12-3-6-13(7-4-12)26(24,25)20-9-1-2-10-20/h3-4,6-7,11H,1-2,5,8-10H2,(H,22,23)(H,18,19,21)
InChIKeyURSHSYCJJPUGRG-UHFFFAOYSA-N
XLogP1.04
TPSA120.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-oxo-2-[(4-pyrrolidin-1-ylsulfonylphenoxy)methyl]-1H-pyrimidine-5-carboxylic acid
CID 100802359
4-pyrrolidin-1-yl-2-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]pyrimidine-5-carboxylic acid
CID 53214919
4-morpholin-4-yl-2-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]pyrimidine-5-carboxylic acid
CID 53214993
1-[4-[3-(4-piperidin-1-ylsulfonylphenyl)propyl]phenyl]sulfonylpiperidine
CID 124779418
N-piperidin-1-yl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 9271161
sodium 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 23692705
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
CID 135715086
2-(4-pyrrolidin-1-ylsulfonylphenyl)ethanamine;hydrochloride
CID 53229799
3-(4-pyrrolidin-1-ylsulfonylphenyl)pyridine-4-carboxylic acid
CID 53224683
N-(2-phenylethyl)-N'-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]oxamide
CID 30126597
3-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]propanoic acid
CID 61405423
2-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid
CID 53218491

Frequently Asked Questions

What is the IUPAC name of 6-oxo-2-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 6-oxo-2-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1H-pyrimidine-5-carboxylic acid (CID 53214769) is 6-oxo-2-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 6-oxo-2-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 6-oxo-2-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1H-pyrimidine-5-carboxylic acid is O=C(O)c1cnc(CCc2ccc(S(=O)(=O)N3CCCC3)cc2)[nH]c1=O.
What is the InChIKey of 6-oxo-2-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1H-pyrimidine-5-carboxylic acid?
The InChIKey is URSHSYCJJPUGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c21-16-14(17(22)23)11-18-15(19-16)8-5-12-3-6-13(7-4-12)26(24,25)20-9-1-2-10-20/h3-4,6-7,11H,1-2,5,8-10H2,(H,22,23)(H,18,19,21).
What are the key properties of 6-oxo-2-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1H-pyrimidine-5-carboxylic acid?
6-oxo-2-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1H-pyrimidine-5-carboxylic acid has a molecular weight of 377.42 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-2-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 53214769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).