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

C11H17N3O3 — CID 136958433

IUPAC2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid
SMILESCCC(Nc1cc(=O)[nH]c(C(C)C)n1)C(=O)O
InChIInChI=1S/C11H17N3O3/c1-4-7(11(16)17)12-8-5-9(15)14-10(13-8)6(2)3/h5-7H,4H2,1-3H3,(H,16,17)(H2,12,13,14,15)
InChIKeyQBQSUDMSPQCNGU-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.17
Rot. Bonds5

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

2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid (PubChem CID 136958433) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid
PubChem CID136958433
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid
SMILESCCC(Nc1cc(=O)[nH]c(C(C)C)n1)C(=O)O
InChIInChI=1S/C11H17N3O3/c1-4-7(11(16)17)12-8-5-9(15)14-10(13-8)6(2)3/h5-7H,4H2,1-3H3,(H,16,17)(H2,12,13,14,15)
InChIKeyQBQSUDMSPQCNGU-UHFFFAOYSA-N
XLogP1.17
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2S)-2-amino-3-methylbutanoic acid;4-methyl-2-propan-2-yl-1H-pyrimidin-6-one
CID 136448645
2-[2-(dimethylamino)ethyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]acetic acid
CID 136734033
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 3-methyl-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoate
CID 136956436
1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 136958316
1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid
CID 136958330
2-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]acetic acid
CID 136958335
2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetic acid
CID 136958339
3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136958371
4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136958378
4-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136958397

Frequently Asked Questions

What is the IUPAC name of 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid?
The IUPAC name of 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid (CID 136958433) is 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid.
What is the SMILES notation for 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid?
The canonical SMILES for 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid is CCC(Nc1cc(=O)[nH]c(C(C)C)n1)C(=O)O.
What is the InChIKey of 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid?
The InChIKey is QBQSUDMSPQCNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-4-7(11(16)17)12-8-5-9(15)14-10(13-8)6(2)3/h5-7H,4H2,1-3H3,(H,16,17)(H2,12,13,14,15).
What are the key properties of 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid?
2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 136958433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).