N-butyl-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide

C16H23N7O — CID 90600239

IUPACN-butyl-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCCCCNC(=O)C1CCN(c2cc(-n3cncn3)ncn2)CC1
InChIInChI=1S/C16H23N7O/c1-2-3-6-18-16(24)13-4-7-22(8-5-13)14-9-15(20-11-19-14)23-12-17-10-21-23/h9-13H,2-8H2,1H3,(H,18,24)
InChIKeyGZASSIOOGZSWLE-UHFFFAOYSA-N
MW329.41 g/mol
LogP1.19
Rot. Bonds6

About N-butyl-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide

N-butyl-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide (PubChem CID 90600239) has the molecular formula C16H23N7O and a molecular weight of 329.41 g/mol. Its IUPAC name is N-butyl-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
PubChem CID90600239
Molecular FormulaC16H23N7O
Molecular Weight329.41 g/mol
Exact Mass329.20
IUPAC NameN-butyl-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCCCCNC(=O)C1CCN(c2cc(-n3cncn3)ncn2)CC1
InChIInChI=1S/C16H23N7O/c1-2-3-6-18-16(24)13-4-7-22(8-5-13)14-9-15(20-11-19-14)23-12-17-10-21-23/h9-13H,2-8H2,1H3,(H,18,24)
InChIKeyGZASSIOOGZSWLE-UHFFFAOYSA-N
XLogP1.19
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide?
The IUPAC name of N-butyl-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide (CID 90600239) is N-butyl-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-butyl-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide?
The canonical SMILES for N-butyl-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide is CCCCNC(=O)C1CCN(c2cc(-n3cncn3)ncn2)CC1.
What is the InChIKey of N-butyl-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide?
The InChIKey is GZASSIOOGZSWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7O/c1-2-3-6-18-16(24)13-4-7-22(8-5-13)14-9-15(20-11-19-14)23-12-17-10-21-23/h9-13H,2-8H2,1H3,(H,18,24).
What are the key properties of N-butyl-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide?
N-butyl-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide has a molecular weight of 329.41 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 90600239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).