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

C12H19N3O3 — CID 137015941

IUPAC2-methyl-3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid
SMILESCC(C)c1nc(NC(C)C(C)C(=O)O)cc(=O)[nH]1
InChIInChI=1S/C12H19N3O3/c1-6(2)11-14-9(5-10(16)15-11)13-8(4)7(3)12(17)18/h5-8H,1-4H3,(H,17,18)(H2,13,14,15,16)
InChIKeyNTDSJFKYMSWPHU-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.41
Rot. Bonds5

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

2-methyl-3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid (PubChem CID 137015941) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-methyl-3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid
PubChem CID137015941
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name2-methyl-3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid
SMILESCC(C)c1nc(NC(C)C(C)C(=O)O)cc(=O)[nH]1
InChIInChI=1S/C12H19N3O3/c1-6(2)11-14-9(5-10(16)15-11)13-8(4)7(3)12(17)18/h5-8H,1-4H3,(H,17,18)(H2,13,14,15,16)
InChIKeyNTDSJFKYMSWPHU-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 2-methyl-3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid with MolForge

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Related Compounds

N-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanamide
CID 137016251
4-(4-hydroxypentan-2-ylamino)-2-propan-2-yl-1H-pyrimidin-6-one
CID 137016620
methyl 3-hydroxy-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoate
CID 137007516
N-cyclopropyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanamide
CID 136976813
2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]acetamide
CID 136973538
2-ethyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136959297
methyl 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]acetate
CID 136973721
4-[1-(4-bromophenyl)ethylamino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136974919
4-(octan-4-ylamino)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136731501
cis-(1R,3S)-3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cyclopentane-1-carboxylic acid
CID 136876806
4-(2,3-dimethylbutylamino)-2-propan-2-yl-1H-pyrimidin-6-one
CID 137016485
4-(2,2-difluoroethylamino)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136976580

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid?
The IUPAC name of 2-methyl-3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid (CID 137015941) is 2-methyl-3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid.
What is the SMILES notation for 2-methyl-3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid?
The canonical SMILES for 2-methyl-3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid is CC(C)c1nc(NC(C)C(C)C(=O)O)cc(=O)[nH]1.
What is the InChIKey of 2-methyl-3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid?
The InChIKey is NTDSJFKYMSWPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-6(2)11-14-9(5-10(16)15-11)13-8(4)7(3)12(17)18/h5-8H,1-4H3,(H,17,18)(H2,13,14,15,16).
What are the key properties of 2-methyl-3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid?
2-methyl-3-[(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 2-methyl-3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 137015941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).