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

C12H17N3O3 — CID 136958398

IUPAC4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)c1cc(=O)[nH]c(C2CC2)n1
InChIInChI=1S/C12H17N3O3/c1-15(6-2-3-11(17)18)9-7-10(16)14-12(13-9)8-4-5-8/h7-8H,2-6H2,1H3,(H,17,18)(H,13,14,16)
InChIKeyCJSYRESBONFVRB-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.95
Rot. Bonds6

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

4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoic acid (PubChem CID 136958398) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoic acid
PubChem CID136958398
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)c1cc(=O)[nH]c(C2CC2)n1
InChIInChI=1S/C12H17N3O3/c1-15(6-2-3-11(17)18)9-7-10(16)14-12(13-9)8-4-5-8/h7-8H,2-6H2,1H3,(H,17,18)(H,13,14,16)
InChIKeyCJSYRESBONFVRB-UHFFFAOYSA-N
XLogP0.95
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-2-methylpiperidine-4-carboxylic acid
CID 136672027
(3S,4S)-4-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 136689835
1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 136792252
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-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoic acid?
The IUPAC name of 4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoic acid (CID 136958398) is 4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoic acid.
What is the SMILES notation for 4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoic acid?
The canonical SMILES for 4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoic acid is CN(CCCC(=O)O)c1cc(=O)[nH]c(C2CC2)n1.
What is the InChIKey of 4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoic acid?
The InChIKey is CJSYRESBONFVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-15(6-2-3-11(17)18)9-7-10(16)14-12(13-9)8-4-5-8/h7-8H,2-6H2,1H3,(H,17,18)(H,13,14,16).
What are the key properties of 4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoic acid?
4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoic acid has a molecular weight of 251.29 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 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)-methylamino]butanoic acid is sourced from PubChem (CID 136958398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).