2-[(6-oxo-1H-pyrimidine-4-carbonyl)amino]butanoic acid

C9H11N3O4 — CID 140557756

IUPAC2-[(6-oxo-1H-pyrimidine-4-carbonyl)amino]butanoic acid
SMILESCCC(NC(=O)c1cc(=O)[nH]cn1)C(=O)O
InChIInChI=1S/C9H11N3O4/c1-2-5(9(15)16)12-8(14)6-3-7(13)11-4-10-6/h3-5H,2H2,1H3,(H,12,14)(H,15,16)(H,10,11,13)
InChIKeyITIABLZELBSPIA-UHFFFAOYSA-N
MW225.20 g/mol
LogP-0.64
Rot. Bonds4

About 2-[(6-oxo-1H-pyrimidine-4-carbonyl)amino]butanoic acid

2-[(6-oxo-1H-pyrimidine-4-carbonyl)amino]butanoic acid (PubChem CID 140557756) has the molecular formula C9H11N3O4 and a molecular weight of 225.20 g/mol. Its IUPAC name is 2-[(6-oxo-1H-pyrimidine-4-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[(6-oxo-1H-pyrimidine-4-carbonyl)amino]butanoic acid
PubChem CID140557756
Molecular FormulaC9H11N3O4
Molecular Weight225.20 g/mol
Exact Mass225.07
IUPAC Name2-[(6-oxo-1H-pyrimidine-4-carbonyl)amino]butanoic acid
SMILESCCC(NC(=O)c1cc(=O)[nH]cn1)C(=O)O
InChIInChI=1S/C9H11N3O4/c1-2-5(9(15)16)12-8(14)6-3-7(13)11-4-10-6/h3-5H,2H2,1H3,(H,12,14)(H,15,16)(H,10,11,13)
InChIKeyITIABLZELBSPIA-UHFFFAOYSA-N
XLogP-0.64
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 5-0.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(6-oxo-1H-pyrimidine-4-carbonyl)amino]propanoic acid
CID 136614758
2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]butanoic acid
CID 43469468
2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]butanoic acid
CID 43469552
2-Acetamido-3-(6-oxopyrimidin-1-yl)propanoic acid
CID 64580918
2-Acetamido-3-(4-methyl-6-oxopyrimidin-1-yl)propanoic acid
CID 64581111
2-Acetamido-3-(2,4-dimethyl-6-oxopyrimidin-1-yl)propanoic acid
CID 64582100
2-Amino-3-(4-methyl-6-oxopyrimidin-1-yl)propanoic acid
CID 65443611
(2R)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]butanoic acid
CID 65810051
(2R)-2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]butanoic acid
CID 65810089
2-Acetamido-3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid
CID 66341982
2-Acetamido-3-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)propanoic acid
CID 79366666
(2S)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]butanoic acid
CID 81657559

Frequently Asked Questions

What is the IUPAC name of 2-[(6-oxo-1H-pyrimidine-4-carbonyl)amino]butanoic acid?
The IUPAC name of 2-[(6-oxo-1H-pyrimidine-4-carbonyl)amino]butanoic acid (CID 140557756) is 2-[(6-oxo-1H-pyrimidine-4-carbonyl)amino]butanoic acid.
What is the SMILES notation for 2-[(6-oxo-1H-pyrimidine-4-carbonyl)amino]butanoic acid?
The canonical SMILES for 2-[(6-oxo-1H-pyrimidine-4-carbonyl)amino]butanoic acid is CCC(NC(=O)c1cc(=O)[nH]cn1)C(=O)O.
What is the InChIKey of 2-[(6-oxo-1H-pyrimidine-4-carbonyl)amino]butanoic acid?
The InChIKey is ITIABLZELBSPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O4/c1-2-5(9(15)16)12-8(14)6-3-7(13)11-4-10-6/h3-5H,2H2,1H3,(H,12,14)(H,15,16)(H,10,11,13).
What are the key properties of 2-[(6-oxo-1H-pyrimidine-4-carbonyl)amino]butanoic acid?
2-[(6-oxo-1H-pyrimidine-4-carbonyl)amino]butanoic acid has a molecular weight of 225.20 g/mol, XLogP of -0.64, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-oxo-1H-pyrimidine-4-carbonyl)amino]butanoic acid is sourced from PubChem (CID 140557756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).