3-methyl-2-[(2-oxo-1H-pyrimidin-6-yl)amino]butanoic acid

C9H13N3O3 — CID 591988

IUPAC3-methyl-2-[(2-oxo-1H-pyrimidin-6-yl)amino]butanoic acid
SMILESCC(C)C(Nc1ccnc(=O)[nH]1)C(=O)O
InChIInChI=1S/C9H13N3O3/c1-5(2)7(8(13)14)11-6-3-4-10-9(15)12-6/h3-5,7H,1-2H3,(H,13,14)(H2,10,11,12,15)
InChIKeyXRRGQVQJWZNYAD-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.29
Rot. Bonds4

About 3-methyl-2-[(2-oxo-1H-pyrimidin-6-yl)amino]butanoic acid

3-methyl-2-[(2-oxo-1H-pyrimidin-6-yl)amino]butanoic acid (PubChem CID 591988) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 3-methyl-2-[(2-oxo-1H-pyrimidin-6-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(2-oxo-1H-pyrimidin-6-yl)amino]butanoic acid
PubChem CID591988
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name3-methyl-2-[(2-oxo-1H-pyrimidin-6-yl)amino]butanoic acid
SMILESCC(C)C(Nc1ccnc(=O)[nH]1)C(=O)O
InChIInChI=1S/C9H13N3O3/c1-5(2)7(8(13)14)11-6-3-4-10-9(15)12-6/h3-5,7H,1-2H3,(H,13,14)(H2,10,11,12,15)
InChIKeyXRRGQVQJWZNYAD-UHFFFAOYSA-N
XLogP0.29
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
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

N-(2-hydroxypyrimid-4-yl)valine
CID 13988999
N-(5-fluoro-2-oxo-2,3-dihydropyrimidin-4-yl)valine
CID 66485419
(2S)-2-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)amino]-3-methylbutanoic acid
CID 97996793
(2R)-2-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)amino]-3-methylbutanoic acid
CID 97996794
4-[(1-Carboxyethyl)amino]-2(1H)-pyrimidinone
CID 352581
N-(1H-2-Oxo-pyrimidin-4-yl)-3-methyl-2-aminopentanoic acid
CID 591989
Methyl 2[(1H-2-oxo-4-pyrimidinyl)amino]-isopentanoate
CID 592141
4-[(1-Carboxy-3-methylbutyl)amino]-2(1H)-pyrimidinone
CID 596394
Methyl 3-methyl-2-[(1H-2-oxo-4-pyrimidinyl)amino]-isopantanoate
CID 601942
(2S)-2-amino-3-methylbutanoic acid;6-amino-1H-pyrimidin-2-one
CID 67825262
Amino 2-[(3-methyl-2-oxopyrimidin-4-yl)amino]butanoate
CID 141738056
amino 2-[(2-oxo-1H-pyrimidin-6-yl)amino]butanoate
CID 141738059

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(2-oxo-1H-pyrimidin-6-yl)amino]butanoic acid?
The IUPAC name of 3-methyl-2-[(2-oxo-1H-pyrimidin-6-yl)amino]butanoic acid (CID 591988) is 3-methyl-2-[(2-oxo-1H-pyrimidin-6-yl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(2-oxo-1H-pyrimidin-6-yl)amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[(2-oxo-1H-pyrimidin-6-yl)amino]butanoic acid is CC(C)C(Nc1ccnc(=O)[nH]1)C(=O)O.
What is the InChIKey of 3-methyl-2-[(2-oxo-1H-pyrimidin-6-yl)amino]butanoic acid?
The InChIKey is XRRGQVQJWZNYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-5(2)7(8(13)14)11-6-3-4-10-9(15)12-6/h3-5,7H,1-2H3,(H,13,14)(H2,10,11,12,15).
What are the key properties of 3-methyl-2-[(2-oxo-1H-pyrimidin-6-yl)amino]butanoic acid?
3-methyl-2-[(2-oxo-1H-pyrimidin-6-yl)amino]butanoic acid has a molecular weight of 211.22 g/mol, XLogP of 0.29, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(2-oxo-1H-pyrimidin-6-yl)amino]butanoic acid is sourced from PubChem (CID 591988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).