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

C9H13N3O3 — CID 136958396

IUPAC4-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
SMILESCN(CCCC(=O)O)c1cc(=O)[nH]cn1
InChIInChI=1S/C9H13N3O3/c1-12(4-2-3-9(14)15)7-5-8(13)11-6-10-7/h5-6H,2-4H2,1H3,(H,14,15)(H,10,11,13)
InChIKeyKXNUVOKMEKSXPL-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.07
Rot. Bonds5

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

4-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid (PubChem CID 136958396) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 4-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
PubChem CID136958396
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name4-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
SMILESCN(CCCC(=O)O)c1cc(=O)[nH]cn1
InChIInChI=1S/C9H13N3O3/c1-12(4-2-3-9(14)15)7-5-8(13)11-6-10-7/h5-6H,2-4H2,1H3,(H,14,15)(H,10,11,13)
InChIKeyKXNUVOKMEKSXPL-UHFFFAOYSA-N
XLogP0.07
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-fluoro-6-oxo-1H-pyrimidin-2-yl)amino]butanoic acid
CID 135721712
4-oxo-4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136058548
4-[4-hydroxybutyl(methyl)amino]-1H-pyrimidin-6-one
CID 135453817
(3S,4S)-4-methyl-1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 136689837
1-(6-Oxo-1,6-dihydropyrimidin-4-yl)piperidine-4-carboxylic acid
CID 136854288
ethyl 4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoate
CID 136956743
3-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136958370
4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136958377
4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136958380
4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136958382
4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoic acid
CID 136958395
4-[methyl-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136958399

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The IUPAC name of 4-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid (CID 136958396) is 4-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid.
What is the SMILES notation for 4-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The canonical SMILES for 4-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid is CN(CCCC(=O)O)c1cc(=O)[nH]cn1.
What is the InChIKey of 4-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The InChIKey is KXNUVOKMEKSXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-12(4-2-3-9(14)15)7-5-8(13)11-6-10-7/h5-6H,2-4H2,1H3,(H,14,15)(H,10,11,13).
What are the key properties of 4-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
4-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid has a molecular weight of 211.22 g/mol, XLogP of 0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 136958396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).