2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoic acid

C9H14N4O3 — CID 136958704

IUPAC2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)c1nc[nH]c(=O)c1N
InChIInChI=1S/C9H14N4O3/c1-3-5(9(15)16)13(2)7-6(10)8(14)12-4-11-7/h4-5H,3,10H2,1-2H3,(H,15,16)(H,11,12,14)
InChIKeyLFDUGBSBKMACNV-UHFFFAOYSA-N
MW226.24 g/mol
LogP-0.35
Rot. Bonds4

About 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoic acid

2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoic acid (PubChem CID 136958704) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoic acid.

Molecular Properties

Compound Name2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoic acid
PubChem CID136958704
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)c1nc[nH]c(=O)c1N
InChIInChI=1S/C9H14N4O3/c1-3-5(9(15)16)13(2)7-6(10)8(14)12-4-11-7/h4-5H,3,10H2,1-2H3,(H,15,16)(H,11,12,14)
InChIKeyLFDUGBSBKMACNV-UHFFFAOYSA-N
XLogP-0.35
TPSA112.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]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

Related Compounds

(2S)-2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]-3-methylbutanoic acid
CID 54155957
3-(6-oxo-7,8-dihydro-1H-purin-9-yl)propanoic acid
CID 136210025
(2S)-2-amino-3-methylbutanoic acid;4,5-diamino-1H-pyrimidin-6-one
CID 136434632
2-[(4-Amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]-3-methylbutanoic acid
CID 403822
2-Amino-8-methyl-4-oxo-3,5,6,7-tetrahydropteridine-6-carboxylic acid
CID 136316965
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-[2-(dimethylamino)ethyl]amino]acetic acid
CID 136734034
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetic acid
CID 136958333
4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136958376
4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoic acid
CID 136958395
3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136958402
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136958424
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136958431

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoic acid?
The IUPAC name of 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoic acid (CID 136958704) is 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoic acid.
What is the SMILES notation for 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoic acid?
The canonical SMILES for 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoic acid is CCC(C(=O)O)N(C)c1nc[nH]c(=O)c1N.
What is the InChIKey of 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoic acid?
The InChIKey is LFDUGBSBKMACNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-3-5(9(15)16)13(2)7-6(10)8(14)12-4-11-7/h4-5H,3,10H2,1-2H3,(H,15,16)(H,11,12,14).
What are the key properties of 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoic acid?
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoic acid has a molecular weight of 226.24 g/mol, XLogP of -0.35, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoic acid is sourced from PubChem (CID 136958704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).