3-[methyl-(4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)amino]propanoic acid

C13H19N3O4 — CID 135968123

IUPAC3-[methyl-(4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)amino]propanoic acid
SMILESCc1nc(C(C)C)[nH]c(=O)c1C(=O)N(C)CCC(=O)O
InChIInChI=1S/C13H19N3O4/c1-7(2)11-14-8(3)10(12(19)15-11)13(20)16(4)6-5-9(17)18/h7H,5-6H2,1-4H3,(H,17,18)(H,14,15,19)
InChIKeyOCOMKSPTZOGINF-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.75
Rot. Bonds5

About 3-[methyl-(4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)amino]propanoic acid

3-[methyl-(4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)amino]propanoic acid (PubChem CID 135968123) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-[methyl-(4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-(4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)amino]propanoic acid
PubChem CID135968123
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name3-[methyl-(4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)amino]propanoic acid
SMILESCc1nc(C(C)C)[nH]c(=O)c1C(=O)N(C)CCC(=O)O
InChIInChI=1S/C13H19N3O4/c1-7(2)11-14-8(3)10(12(19)15-11)13(20)16(4)6-5-9(17)18/h7H,5-6H2,1-4H3,(H,17,18)(H,14,15,19)
InChIKeyOCOMKSPTZOGINF-UHFFFAOYSA-N
XLogP0.75
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[methyl-(4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-(4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[methyl-(4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)amino]propanoic acid (CID 135968123) is 3-[methyl-(4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[methyl-(4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[methyl-(4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)amino]propanoic acid is Cc1nc(C(C)C)[nH]c(=O)c1C(=O)N(C)CCC(=O)O.
What is the InChIKey of 3-[methyl-(4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)amino]propanoic acid?
The InChIKey is OCOMKSPTZOGINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-7(2)11-14-8(3)10(12(19)15-11)13(20)16(4)6-5-9(17)18/h7H,5-6H2,1-4H3,(H,17,18)(H,14,15,19).
What are the key properties of 3-[methyl-(4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)amino]propanoic acid?
3-[methyl-(4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)amino]propanoic acid has a molecular weight of 281.31 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)amino]propanoic acid is sourced from PubChem (CID 135968123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).