3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid

C8H11N3O4 — CID 136958374

IUPAC3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
SMILESCOc1c(NCCC(=O)O)nc[nH]c1=O
InChIInChI=1S/C8H11N3O4/c1-15-6-7(9-3-2-5(12)13)10-4-11-8(6)14/h4H,2-3H2,1H3,(H,12,13)(H2,9,10,11,14)
InChIKeySXCPCJYZIPBKLV-UHFFFAOYSA-N
MW213.19 g/mol
LogP-0.33
Rot. Bonds5

About 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid

3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid (PubChem CID 136958374) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
PubChem CID136958374
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Name3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
SMILESCOc1c(NCCC(=O)O)nc[nH]c1=O
InChIInChI=1S/C8H11N3O4/c1-15-6-7(9-3-2-5(12)13)10-4-11-8(6)14/h4H,2-3H2,1H3,(H,12,13)(H2,9,10,11,14)
InChIKeySXCPCJYZIPBKLV-UHFFFAOYSA-N
XLogP-0.33
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic 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 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid?
The IUPAC name of 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid (CID 136958374) is 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid?
The canonical SMILES for 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid is COc1c(NCCC(=O)O)nc[nH]c1=O.
What is the InChIKey of 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid?
The InChIKey is SXCPCJYZIPBKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4/c1-15-6-7(9-3-2-5(12)13)10-4-11-8(6)14/h4H,2-3H2,1H3,(H,12,13)(H2,9,10,11,14).
What are the key properties of 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid?
3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid has a molecular weight of 213.19 g/mol, XLogP of -0.33, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid is sourced from PubChem (CID 136958374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).