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

C9H14N4O4 — CID 136958754

IUPAC2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-methoxybutanoic acid
SMILESCOCCC(Nc1nc[nH]c(=O)c1N)C(=O)O
InChIInChI=1S/C9H14N4O4/c1-17-3-2-5(9(15)16)13-7-6(10)8(14)12-4-11-7/h4-5H,2-3,10H2,1H3,(H,15,16)(H2,11,12,13,14)
InChIKeyBDGBAEOVPDFKNK-UHFFFAOYSA-N
MW242.23 g/mol
LogP-0.75
Rot. Bonds6

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

2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-methoxybutanoic acid (PubChem CID 136958754) has the molecular formula C9H14N4O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-methoxybutanoic acid
PubChem CID136958754
Molecular FormulaC9H14N4O4
Molecular Weight242.23 g/mol
Exact Mass242.10
IUPAC Name2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-methoxybutanoic acid
SMILESCOCCC(Nc1nc[nH]c(=O)c1N)C(=O)O
InChIInChI=1S/C9H14N4O4/c1-17-3-2-5(9(15)16)13-7-6(10)8(14)12-4-11-7/h4-5H,2-3,10H2,1H3,(H,15,16)(H2,11,12,13,14)
InChIKeyBDGBAEOVPDFKNK-UHFFFAOYSA-N
XLogP-0.75
TPSA130.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-0.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridine-6,7-dicarboxylic acid
CID 136676239
5-amino-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-1H-pyrimidin-6-one
CID 136901112
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
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]pentanoic acid
CID 136958470
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid
CID 136958669
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoic acid
CID 136958704
4-methoxy-2-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136958755
4-methoxy-2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136958759
4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid
CID 136959165
4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methyloxolane-3-carboxylic acid
CID 136959185

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-methoxybutanoic acid?
The IUPAC name of 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-methoxybutanoic acid (CID 136958754) is 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-methoxybutanoic acid?
The canonical SMILES for 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-methoxybutanoic acid is COCCC(Nc1nc[nH]c(=O)c1N)C(=O)O.
What is the InChIKey of 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-methoxybutanoic acid?
The InChIKey is BDGBAEOVPDFKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-17-3-2-5(9(15)16)13-7-6(10)8(14)12-4-11-7/h4-5H,2-3,10H2,1H3,(H,15,16)(H2,11,12,13,14).
What are the key properties of 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-methoxybutanoic acid?
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-methoxybutanoic acid has a molecular weight of 242.23 g/mol, XLogP of -0.75, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-methoxybutanoic acid is sourced from PubChem (CID 136958754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).