1-[2-(methylamino)pyrimidine-5-carbonyl]-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid

C17H24N4O3 — CID 72910369

IUPAC1-[2-(methylamino)pyrimidine-5-carbonyl]-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid
SMILESCNc1ncc(C(=O)N2CCCC(CC=C(C)C)(C(=O)O)C2)cn1
InChIInChI=1S/C17H24N4O3/c1-12(2)5-7-17(15(23)24)6-4-8-21(11-17)14(22)13-9-19-16(18-3)20-10-13/h5,9-10H,4,6-8,11H2,1-3H3,(H,23,24)(H,18,19,20)
InChIKeyVMMIOBLTCGCXDW-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.18
Rot. Bonds5

About 1-[2-(methylamino)pyrimidine-5-carbonyl]-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid

1-[2-(methylamino)pyrimidine-5-carbonyl]-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid (PubChem CID 72910369) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is 1-[2-(methylamino)pyrimidine-5-carbonyl]-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(methylamino)pyrimidine-5-carbonyl]-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid
PubChem CID72910369
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name1-[2-(methylamino)pyrimidine-5-carbonyl]-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid
SMILESCNc1ncc(C(=O)N2CCCC(CC=C(C)C)(C(=O)O)C2)cn1
InChIInChI=1S/C17H24N4O3/c1-12(2)5-7-17(15(23)24)6-4-8-21(11-17)14(22)13-9-19-16(18-3)20-10-13/h5,9-10H,4,6-8,11H2,1-3H3,(H,23,24)(H,18,19,20)
InChIKeyVMMIOBLTCGCXDW-UHFFFAOYSA-N
XLogP2.18
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(methylamino)pyrimidine-5-carbonyl]-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(methylamino)pyrimidine-5-carbonyl]-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid (CID 72910369) is 1-[2-(methylamino)pyrimidine-5-carbonyl]-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(methylamino)pyrimidine-5-carbonyl]-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(methylamino)pyrimidine-5-carbonyl]-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid is CNc1ncc(C(=O)N2CCCC(CC=C(C)C)(C(=O)O)C2)cn1.
What is the InChIKey of 1-[2-(methylamino)pyrimidine-5-carbonyl]-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid?
The InChIKey is VMMIOBLTCGCXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3/c1-12(2)5-7-17(15(23)24)6-4-8-21(11-17)14(22)13-9-19-16(18-3)20-10-13/h5,9-10H,4,6-8,11H2,1-3H3,(H,23,24)(H,18,19,20).
What are the key properties of 1-[2-(methylamino)pyrimidine-5-carbonyl]-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid?
1-[2-(methylamino)pyrimidine-5-carbonyl]-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid has a molecular weight of 332.40 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methylamino)pyrimidine-5-carbonyl]-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 72910369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).