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

C12H19N3O3 — CID 136958671

IUPAC3-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid
SMILESCC(C)c1nc(NC(C(=O)O)C(C)C)cc(=O)[nH]1
InChIInChI=1S/C12H19N3O3/c1-6(2)10(12(17)18)13-8-5-9(16)15-11(14-8)7(3)4/h5-7,10H,1-4H3,(H,17,18)(H2,13,14,15,16)
InChIKeyCJPQGULQHDKOCI-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.41
Rot. Bonds5

About 3-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid

3-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid (PubChem CID 136958671) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid
PubChem CID136958671
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name3-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid
SMILESCC(C)c1nc(NC(C(=O)O)C(C)C)cc(=O)[nH]1
InChIInChI=1S/C12H19N3O3/c1-6(2)10(12(17)18)13-8-5-9(16)15-11(14-8)7(3)4/h5-7,10H,1-4H3,(H,17,18)(H2,13,14,15,16)
InChIKeyCJPQGULQHDKOCI-UHFFFAOYSA-N
XLogP1.41
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-2-amino-3-methylbutanoic acid;4-methyl-2-propan-2-yl-1H-pyrimidin-6-one
CID 136448645
(2S)-3-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]butanoic acid
CID 122049585
(2R)-3-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]butanoic acid
CID 122050914
2-[2-(dimethylamino)ethyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]acetic acid
CID 136734033
4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2-methyl-1H-pyrimidin-6-one
CID 136949429
2-ethyl-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1H-pyrimidin-6-one
CID 136949432
4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136949436
methyl 4-methyl-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]pentanoate
CID 136956433
methyl 3-methyl-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoate
CID 136956436
4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methyl-1H-pyrimidin-6-one
CID 136956929
2-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]acetic acid
CID 136958335
4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136958378

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid?
The IUPAC name of 3-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid (CID 136958671) is 3-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid is CC(C)c1nc(NC(C(=O)O)C(C)C)cc(=O)[nH]1.
What is the InChIKey of 3-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid?
The InChIKey is CJPQGULQHDKOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-6(2)10(12(17)18)13-8-5-9(16)15-11(14-8)7(3)4/h5-7,10H,1-4H3,(H,17,18)(H2,13,14,15,16).
What are the key properties of 3-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid?
3-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.41, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 136958671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).