1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid

C19H25N3O4 — CID 72924456

IUPAC1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid
SMILESCC(C)=CCC1(C(=O)O)CCCN(C(=O)c2cnc(C3CC3)[nH]c2=O)C1
InChIInChI=1S/C19H25N3O4/c1-12(2)6-8-19(18(25)26)7-3-9-22(11-19)17(24)14-10-20-15(13-4-5-13)21-16(14)23/h6,10,13H,3-5,7-9,11H2,1-2H3,(H,25,26)(H,20,21,23)
InChIKeyLTCSMZDYORWBRS-UHFFFAOYSA-N
MW359.43 g/mol
LogP2.31
Rot. Bonds5

About 1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid

1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid (PubChem CID 72924456) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid
PubChem CID72924456
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid
SMILESCC(C)=CCC1(C(=O)O)CCCN(C(=O)c2cnc(C3CC3)[nH]c2=O)C1
InChIInChI=1S/C19H25N3O4/c1-12(2)6-8-19(18(25)26)7-3-9-22(11-19)17(24)14-10-20-15(13-4-5-13)21-16(14)23/h6,10,13H,3-5,7-9,11H2,1-2H3,(H,25,26)(H,20,21,23)
InChIKeyLTCSMZDYORWBRS-UHFFFAOYSA-N
XLogP2.31
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid (CID 72924456) is 1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid is CC(C)=CCC1(C(=O)O)CCCN(C(=O)c2cnc(C3CC3)[nH]c2=O)C1.
What is the InChIKey of 1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid?
The InChIKey is LTCSMZDYORWBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-12(2)6-8-19(18(25)26)7-3-9-22(11-19)17(24)14-10-20-15(13-4-5-13)21-16(14)23/h6,10,13H,3-5,7-9,11H2,1-2H3,(H,25,26)(H,20,21,23).
What are the key properties of 1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid?
1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid has a molecular weight of 359.43 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 72924456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).