4-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid

C9H13N3O4 — CID 136958381

IUPAC4-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
SMILESCOc1c(NCCCC(=O)O)nc[nH]c1=O
InChIInChI=1S/C9H13N3O4/c1-16-7-8(11-5-12-9(7)15)10-4-2-3-6(13)14/h5H,2-4H2,1H3,(H,13,14)(H2,10,11,12,15)
InChIKeyABPWYJWIWRSWDX-UHFFFAOYSA-N
MW227.22 g/mol
LogP0.06
Rot. Bonds6

About 4-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid

4-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid (PubChem CID 136958381) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is 4-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
PubChem CID136958381
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name4-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
SMILESCOc1c(NCCCC(=O)O)nc[nH]c1=O
InChIInChI=1S/C9H13N3O4/c1-16-7-8(11-5-12-9(7)15)10-4-2-3-6(13)14/h5H,2-4H2,1H3,(H,13,14)(H2,10,11,12,15)
InChIKeyABPWYJWIWRSWDX-UHFFFAOYSA-N
XLogP0.06
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[(5-methoxy-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 4-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The IUPAC name of 4-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid (CID 136958381) is 4-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid.
What is the SMILES notation for 4-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The canonical SMILES for 4-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid is COc1c(NCCCC(=O)O)nc[nH]c1=O.
What is the InChIKey of 4-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The InChIKey is ABPWYJWIWRSWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-16-7-8(11-5-12-9(7)15)10-4-2-3-6(13)14/h5H,2-4H2,1H3,(H,13,14)(H2,10,11,12,15).
What are the key properties of 4-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
4-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid has a molecular weight of 227.22 g/mol, XLogP of 0.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 136958381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).