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

C12H19N3O3 — CID 136958397

IUPAC4-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid
SMILESCC(C)c1nc(N(C)CCCC(=O)O)cc(=O)[nH]1
InChIInChI=1S/C12H19N3O3/c1-8(2)12-13-9(7-10(16)14-12)15(3)6-4-5-11(17)18/h7-8H,4-6H2,1-3H3,(H,17,18)(H,13,14,16)
InChIKeyQPVWIXZAMJOMFK-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.19
Rot. Bonds6

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

4-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid (PubChem CID 136958397) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid
PubChem CID136958397
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name4-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid
SMILESCC(C)c1nc(N(C)CCCC(=O)O)cc(=O)[nH]1
InChIInChI=1S/C12H19N3O3/c1-8(2)12-13-9(7-10(16)14-12)15(3)6-4-5-11(17)18/h7-8H,4-6H2,1-3H3,(H,17,18)(H,13,14,16)
InChIKeyQPVWIXZAMJOMFK-UHFFFAOYSA-N
XLogP1.19
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)-2-methylpropanoic acid
CID 105451280
3-[4-(dimethylamino)-6-oxo-1H-pyrimidin-2-yl]propanoic acid
CID 136326855
3-(6-oxo-4-pyrrolidin-1-yl-1H-pyrimidin-2-yl)propanoic acid
CID 136345077
(3S,4S)-4-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 136689835
4-(4-hydroxybutylamino)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136772469
1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid
CID 136914106
(3S,4S)-1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid
CID 136954403
(3S,4S)-4-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 136954404
(3S,4S)-1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid
CID 136954405
1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid
CID 136958310
1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid
CID 136958311
1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid
CID 136958313

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid?
The IUPAC name of 4-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid (CID 136958397) is 4-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid.
What is the SMILES notation for 4-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid?
The canonical SMILES for 4-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid is CC(C)c1nc(N(C)CCCC(=O)O)cc(=O)[nH]1.
What is the InChIKey of 4-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid?
The InChIKey is QPVWIXZAMJOMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-8(2)12-13-9(7-10(16)14-12)15(3)6-4-5-11(17)18/h7-8H,4-6H2,1-3H3,(H,17,18)(H,13,14,16).
What are the key properties of 4-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid?
4-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 136958397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).