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

C11H17N3O3 — CID 136958378

IUPAC4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid
SMILESCC(C)c1nc(NCCCC(=O)O)cc(=O)[nH]1
InChIInChI=1S/C11H17N3O3/c1-7(2)11-13-8(6-9(15)14-11)12-5-3-4-10(16)17/h6-7H,3-5H2,1-2H3,(H,16,17)(H2,12,13,14,15)
InChIKeyHQLANWJLDUKKDM-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.17
Rot. Bonds6

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

4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid (PubChem CID 136958378) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid
PubChem CID136958378
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid
SMILESCC(C)c1nc(NCCCC(=O)O)cc(=O)[nH]1
InChIInChI=1S/C11H17N3O3/c1-7(2)11-13-8(6-9(15)14-11)12-5-3-4-10(16)17/h6-7H,3-5H2,1-2H3,(H,16,17)(H2,12,13,14,15)
InChIKeyHQLANWJLDUKKDM-UHFFFAOYSA-N
XLogP1.17
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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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
2-ethyl-4-(4-hydroxybutylamino)-1H-pyrimidin-6-one
CID 136772464
4-(4-hydroxybutylamino)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136772469
3-methoxy-4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136845288
4,4-dimethyl-2-[[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]methyl]pentanoic acid
CID 136857999
2-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid
CID 136858005
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

Frequently Asked Questions

What is the IUPAC name of 4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid?
The IUPAC name of 4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid (CID 136958378) is 4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid.
What is the SMILES notation for 4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid?
The canonical SMILES for 4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid is CC(C)c1nc(NCCCC(=O)O)cc(=O)[nH]1.
What is the InChIKey of 4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid?
The InChIKey is HQLANWJLDUKKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-7(2)11-13-8(6-9(15)14-11)12-5-3-4-10(16)17/h6-7H,3-5H2,1-2H3,(H,16,17)(H2,12,13,14,15).
What are the key properties of 4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid?
4-[(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, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 136958378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).