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

C9H13N3O3 — CID 136958435

IUPAC2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
SMILESCCC(Nc1cc(=O)[nH]c(C)n1)C(=O)O
InChIInChI=1S/C9H13N3O3/c1-3-6(9(14)15)12-7-4-8(13)11-5(2)10-7/h4,6H,3H2,1-2H3,(H,14,15)(H2,10,11,12,13)
InChIKeyBUAWKEMTJMULOT-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.35
Rot. Bonds4

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

2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid (PubChem CID 136958435) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
PubChem CID136958435
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
SMILESCCC(Nc1cc(=O)[nH]c(C)n1)C(=O)O
InChIInChI=1S/C9H13N3O3/c1-3-6(9(14)15)12-7-4-8(13)11-5(2)10-7/h4,6H,3H2,1-2H3,(H,14,15)(H2,10,11,12,13)
InChIKeyBUAWKEMTJMULOT-UHFFFAOYSA-N
XLogP0.35
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 ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The IUPAC name of 2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid (CID 136958435) is 2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid.
What is the SMILES notation for 2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The canonical SMILES for 2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid is CCC(Nc1cc(=O)[nH]c(C)n1)C(=O)O.
What is the InChIKey of 2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The InChIKey is BUAWKEMTJMULOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-3-6(9(14)15)12-7-4-8(13)11-5(2)10-7/h4,6H,3H2,1-2H3,(H,14,15)(H2,10,11,12,13).
What are the key properties of 2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid has a molecular weight of 211.22 g/mol, XLogP of 0.35, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 136958435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).