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

C16H19N9O — CID 90520119

IUPAC1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]-N-(1,2,4-triazol-4-yl)piperidine-4-carboxamide
SMILESCc1nccn1-c1cc(N2CCC(C(=O)Nn3cnnc3)CC2)ncn1
InChIInChI=1S/C16H19N9O/c1-12-17-4-7-25(12)15-8-14(18-9-19-15)23-5-2-13(3-6-23)16(26)22-24-10-20-21-11-24/h4,7-11,13H,2-3,5-6H2,1H3,(H,22,26)
InChIKeyLWNNWPMVVMTXQO-UHFFFAOYSA-N
MW353.39 g/mol
LogP0.55
Rot. Bonds4

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

1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]-N-(1,2,4-triazol-4-yl)piperidine-4-carboxamide (PubChem CID 90520119) has the molecular formula C16H19N9O and a molecular weight of 353.39 g/mol. Its IUPAC name is 1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]-N-(1,2,4-triazol-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]-N-(1,2,4-triazol-4-yl)piperidine-4-carboxamide
PubChem CID90520119
Molecular FormulaC16H19N9O
Molecular Weight353.39 g/mol
Exact Mass353.17
IUPAC Name1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]-N-(1,2,4-triazol-4-yl)piperidine-4-carboxamide
SMILESCc1nccn1-c1cc(N2CCC(C(=O)Nn3cnnc3)CC2)ncn1
InChIInChI=1S/C16H19N9O/c1-12-17-4-7-25(12)15-8-14(18-9-19-15)23-5-2-13(3-6-23)16(26)22-24-10-20-21-11-24/h4,7-11,13H,2-3,5-6H2,1H3,(H,22,26)
InChIKeyLWNNWPMVVMTXQO-UHFFFAOYSA-N
XLogP0.55
TPSA106.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]-N-(1,2,4-triazol-4-yl)piperidine-4-carboxamide?
The IUPAC name of 1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]-N-(1,2,4-triazol-4-yl)piperidine-4-carboxamide (CID 90520119) is 1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]-N-(1,2,4-triazol-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]-N-(1,2,4-triazol-4-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]-N-(1,2,4-triazol-4-yl)piperidine-4-carboxamide is Cc1nccn1-c1cc(N2CCC(C(=O)Nn3cnnc3)CC2)ncn1.
What is the InChIKey of 1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]-N-(1,2,4-triazol-4-yl)piperidine-4-carboxamide?
The InChIKey is LWNNWPMVVMTXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N9O/c1-12-17-4-7-25(12)15-8-14(18-9-19-15)23-5-2-13(3-6-23)16(26)22-24-10-20-21-11-24/h4,7-11,13H,2-3,5-6H2,1H3,(H,22,26).
What are the key properties of 1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]-N-(1,2,4-triazol-4-yl)piperidine-4-carboxamide?
1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]-N-(1,2,4-triazol-4-yl)piperidine-4-carboxamide has a molecular weight of 353.39 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]-N-(1,2,4-triazol-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 90520119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).