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

C14H21N3O4 — CID 135999716

IUPAC2-methyl-3-[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)CC(C)C(=O)O
InChIInChI=1S/C14H21N3O4/c1-7(2)11-15-9(4)10(12(18)16-11)13(19)17(5)6-8(3)14(20)21/h7-8H,6H2,1-5H3,(H,20,21)(H,15,16,18)
InChIKeyWIQFHNXZPSSDJR-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.99
Rot. Bonds5

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

2-methyl-3-[methyl-(4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)amino]propanoic acid (PubChem CID 135999716) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-methyl-3-[methyl-(4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-(4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)amino]propanoic acid
PubChem CID135999716
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name2-methyl-3-[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)CC(C)C(=O)O
InChIInChI=1S/C14H21N3O4/c1-7(2)11-15-9(4)10(12(18)16-11)13(19)17(5)6-8(3)14(20)21/h7-8H,6H2,1-5H3,(H,20,21)(H,15,16,18)
InChIKeyWIQFHNXZPSSDJR-UHFFFAOYSA-N
XLogP0.99
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-(4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-(4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)amino]propanoic acid (CID 135999716) is 2-methyl-3-[methyl-(4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-(4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-methyl-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)CC(C)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-(4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)amino]propanoic acid?
The InChIKey is WIQFHNXZPSSDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-7(2)11-15-9(4)10(12(18)16-11)13(19)17(5)6-8(3)14(20)21/h7-8H,6H2,1-5H3,(H,20,21)(H,15,16,18).
What are the key properties of 2-methyl-3-[methyl-(4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)amino]propanoic acid?
2-methyl-3-[methyl-(4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)amino]propanoic acid has a molecular weight of 295.34 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-(4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)amino]propanoic acid is sourced from PubChem (CID 135999716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).