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

C9H13N3O3 — CID 136959337

IUPAC2-methyl-4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
SMILESCC(CCNc1cc(=O)[nH]cn1)C(=O)O
InChIInChI=1S/C9H13N3O3/c1-6(9(14)15)2-3-10-7-4-8(13)12-5-11-7/h4-6H,2-3H2,1H3,(H,14,15)(H2,10,11,12,13)
InChIKeyZALNDLGVVLDYBE-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.29
Rot. Bonds5

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

2-methyl-4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid (PubChem CID 136959337) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 2-methyl-4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
PubChem CID136959337
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name2-methyl-4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
SMILESCC(CCNc1cc(=O)[nH]cn1)C(=O)O
InChIInChI=1S/C9H13N3O3/c1-6(9(14)15)2-3-10-7-4-8(13)12-5-11-7/h4-6H,2-3H2,1H3,(H,14,15)(H2,10,11,12,13)
InChIKeyZALNDLGVVLDYBE-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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The IUPAC name of 2-methyl-4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid (CID 136959337) is 2-methyl-4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid.
What is the SMILES notation for 2-methyl-4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The canonical SMILES for 2-methyl-4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid is CC(CCNc1cc(=O)[nH]cn1)C(=O)O.
What is the InChIKey of 2-methyl-4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The InChIKey is ZALNDLGVVLDYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-6(9(14)15)2-3-10-7-4-8(13)12-5-11-7/h4-6H,2-3H2,1H3,(H,14,15)(H2,10,11,12,13).
What are the key properties of 2-methyl-4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
2-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 2-methyl-4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 136959337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).