2-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid

C9H13N3O3 — CID 136958705

IUPAC2-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
SMILESCCC(C(=O)O)N(C)c1cc(=O)[nH]cn1
InChIInChI=1S/C9H13N3O3/c1-3-6(9(14)15)12(2)7-4-8(13)11-5-10-7/h4-6H,3H2,1-2H3,(H,14,15)(H,10,11,13)
InChIKeyISHXNVSGENLBQS-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.07
Rot. Bonds4

About 2-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid

2-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid (PubChem CID 136958705) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 2-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name2-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
PubChem CID136958705
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name2-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
SMILESCCC(C(=O)O)N(C)c1cc(=O)[nH]cn1
InChIInChI=1S/C9H13N3O3/c1-3-6(9(14)15)12(2)7-4-8(13)11-5-10-7/h4-6H,3H2,1-2H3,(H,14,15)(H,10,11,13)
InChIKeyISHXNVSGENLBQS-UHFFFAOYSA-N
XLogP0.07
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]butanoic 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 2-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The IUPAC name of 2-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid (CID 136958705) is 2-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid.
What is the SMILES notation for 2-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The canonical SMILES for 2-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid is CCC(C(=O)O)N(C)c1cc(=O)[nH]cn1.
What is the InChIKey of 2-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The InChIKey is ISHXNVSGENLBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-3-6(9(14)15)12(2)7-4-8(13)11-5-10-7/h4-6H,3H2,1-2H3,(H,14,15)(H,10,11,13).
What are the key properties of 2-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
2-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid has a molecular weight of 211.22 g/mol, XLogP of 0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 136958705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).