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

C11H15N3O3 — CID 136958379

IUPAC4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
SMILESO=C(O)CCCNc1cc(=O)[nH]c(C2CC2)n1
InChIInChI=1S/C11H15N3O3/c15-9-6-8(12-5-1-2-10(16)17)13-11(14-9)7-3-4-7/h6-7H,1-5H2,(H,16,17)(H2,12,13,14,15)
InChIKeyOUWSTJFPLUDAAR-UHFFFAOYSA-N
MW237.26 g/mol
LogP0.92
Rot. Bonds6

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

4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid (PubChem CID 136958379) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is 4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
PubChem CID136958379
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Name4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
SMILESO=C(O)CCCNc1cc(=O)[nH]c(C2CC2)n1
InChIInChI=1S/C11H15N3O3/c15-9-6-8(12-5-1-2-10(16)17)13-11(14-9)7-3-4-7/h6-7H,1-5H2,(H,16,17)(H2,12,13,14,15)
InChIKeyOUWSTJFPLUDAAR-UHFFFAOYSA-N
XLogP0.92
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
2-cyclopropyl-4-(4-hydroxybutylamino)-1H-pyrimidin-6-one
CID 136772473
(3S,4S)-1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid
CID 136954403
1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid
CID 136958311
6-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid
CID 136958359
3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136958371
3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136958372
4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136958378
4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136958380
4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136958382
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 4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The IUPAC name of 4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid (CID 136958379) is 4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid.
What is the SMILES notation for 4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The canonical SMILES for 4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid is O=C(O)CCCNc1cc(=O)[nH]c(C2CC2)n1.
What is the InChIKey of 4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The InChIKey is OUWSTJFPLUDAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3/c15-9-6-8(12-5-1-2-10(16)17)13-11(14-9)7-3-4-7/h6-7H,1-5H2,(H,16,17)(H2,12,13,14,15).
What are the key properties of 4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid has a molecular weight of 237.26 g/mol, XLogP of 0.92, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 136958379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).