4-(2-chlorophenyl)-3-[(2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid

C15H14ClN3O4 — CID 71074694

IUPAC4-(2-chlorophenyl)-3-[(2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid
SMILESO=C(O)CC(Cc1ccccc1Cl)NC(=O)c1cnc(=O)[nH]c1
InChIInChI=1S/C15H14ClN3O4/c16-12-4-2-1-3-9(12)5-11(6-13(20)21)19-14(22)10-7-17-15(23)18-8-10/h1-4,7-8,11H,5-6H2,(H,19,22)(H,20,21)(H,17,18,23)
InChIKeyYSSNLLAEBALCJK-UHFFFAOYSA-N
MW335.75 g/mol
LogP1.24
Rot. Bonds6

About 4-(2-chlorophenyl)-3-[(2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid

4-(2-chlorophenyl)-3-[(2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid (PubChem CID 71074694) has the molecular formula C15H14ClN3O4 and a molecular weight of 335.75 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-3-[(2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-(2-chlorophenyl)-3-[(2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid
PubChem CID71074694
Molecular FormulaC15H14ClN3O4
Molecular Weight335.75 g/mol
Exact Mass335.07
IUPAC Name4-(2-chlorophenyl)-3-[(2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid
SMILESO=C(O)CC(Cc1ccccc1Cl)NC(=O)c1cnc(=O)[nH]c1
InChIInChI=1S/C15H14ClN3O4/c16-12-4-2-1-3-9(12)5-11(6-13(20)21)19-14(22)10-7-17-15(23)18-8-10/h1-4,7-8,11H,5-6H2,(H,19,22)(H,20,21)(H,17,18,23)
InChIKeyYSSNLLAEBALCJK-UHFFFAOYSA-N
XLogP1.24
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.75
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-3-[(2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid?
The IUPAC name of 4-(2-chlorophenyl)-3-[(2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid (CID 71074694) is 4-(2-chlorophenyl)-3-[(2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-(2-chlorophenyl)-3-[(2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-(2-chlorophenyl)-3-[(2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid is O=C(O)CC(Cc1ccccc1Cl)NC(=O)c1cnc(=O)[nH]c1.
What is the InChIKey of 4-(2-chlorophenyl)-3-[(2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid?
The InChIKey is YSSNLLAEBALCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O4/c16-12-4-2-1-3-9(12)5-11(6-13(20)21)19-14(22)10-7-17-15(23)18-8-10/h1-4,7-8,11H,5-6H2,(H,19,22)(H,20,21)(H,17,18,23).
What are the key properties of 4-(2-chlorophenyl)-3-[(2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid?
4-(2-chlorophenyl)-3-[(2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid has a molecular weight of 335.75 g/mol, XLogP of 1.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-3-[(2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid is sourced from PubChem (CID 71074694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).