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

C9H13N3O3 — CID 136959349

IUPAC3-methyl-4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
SMILESCC(CNc1cc(=O)[nH]cn1)CC(=O)O
InChIInChI=1S/C9H13N3O3/c1-6(2-9(14)15)4-10-7-3-8(13)12-5-11-7/h3,5-6H,2,4H2,1H3,(H,14,15)(H2,10,11,12,13)
InChIKeyAERWNYSLJWLZOG-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.29
Rot. Bonds5

About 3-methyl-4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid

3-methyl-4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid (PubChem CID 136959349) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 3-methyl-4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
PubChem CID136959349
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name3-methyl-4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
SMILESCC(CNc1cc(=O)[nH]cn1)CC(=O)O
InChIInChI=1S/C9H13N3O3/c1-6(2-9(14)15)4-10-7-3-8(13)12-5-11-7/h3,5-6H,2,4H2,1H3,(H,14,15)(H2,10,11,12,13)
InChIKeyAERWNYSLJWLZOG-UHFFFAOYSA-N
XLogP0.29
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136959337
4-(2,2-dimethoxyethylamino)-1H-pyrimidin-6-one
CID 136713910
2-[(6-oxo-1H-pyrimidin-4-yl)amino]butanedioic acid
CID 136959396
5-methyl-4-[2-[(6-oxo-1H-pyrimidin-4-yl)amino]ethyl]hexanoic acid
CID 137015828
4-[(2-amino-3-ethylpentyl)amino]-1H-pyrimidin-6-one
CID 136817750
3-methyl-4-(pyridin-2-ylamino)butanoic acid
CID 115219759
5-[(6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid
CID 136972346
4-(3H-benzimidazol-5-ylamino)-3-methylbutanoic acid
CID 115219744
4-[[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]amino]-1H-pyrimidin-6-one
CID 166257254
4-[2-(2-aminoethyl)pentylamino]-1H-pyrimidin-6-one
CID 136704110
4-[(2-hydroxy-2-methylbutyl)amino]-1H-pyrimidin-6-one
CID 136956783
3-methyl-N-[2-[[(6-oxo-1H-pyrimidin-4-yl)amino]methyl]phenyl]pentanamide
CID 167063109

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The IUPAC name of 3-methyl-4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid (CID 136959349) is 3-methyl-4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The canonical SMILES for 3-methyl-4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid is CC(CNc1cc(=O)[nH]cn1)CC(=O)O.
What is the InChIKey of 3-methyl-4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The InChIKey is AERWNYSLJWLZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-6(2-9(14)15)4-10-7-3-8(13)12-5-11-7/h3,5-6H,2,4H2,1H3,(H,14,15)(H2,10,11,12,13).
What are the key properties of 3-methyl-4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
3-methyl-4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid has a molecular weight of 211.22 g/mol, XLogP of 0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 136959349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).