2-[3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine

C17H22N8 — CID 72842564

IUPAC2-[3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine
SMILESCc1nccn1Cc1nnc(C2CCCN(c3ncccn3)C2)n1C
InChIInChI=1S/C17H22N8/c1-13-18-8-10-24(13)12-15-21-22-16(23(15)2)14-5-3-9-25(11-14)17-19-6-4-7-20-17/h4,6-8,10,14H,3,5,9,11-12H2,1-2H3
InChIKeyFQBYEXBTWDUGPT-UHFFFAOYSA-N
MW338.42 g/mol
LogP1.54
Rot. Bonds4

About 2-[3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine

2-[3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine (PubChem CID 72842564) has the molecular formula C17H22N8 and a molecular weight of 338.42 g/mol. Its IUPAC name is 2-[3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine
PubChem CID72842564
Molecular FormulaC17H22N8
Molecular Weight338.42 g/mol
Exact Mass338.20
IUPAC Name2-[3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine
SMILESCc1nccn1Cc1nnc(C2CCCN(c3ncccn3)C2)n1C
InChIInChI=1S/C17H22N8/c1-13-18-8-10-24(13)12-15-21-22-16(23(15)2)14-5-3-9-25(11-14)17-19-6-4-7-20-17/h4,6-8,10,14H,3,5,9,11-12H2,1-2H3
InChIKeyFQBYEXBTWDUGPT-UHFFFAOYSA-N
XLogP1.54
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine?
The IUPAC name of 2-[3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine (CID 72842564) is 2-[3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 2-[3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 2-[3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine is Cc1nccn1Cc1nnc(C2CCCN(c3ncccn3)C2)n1C.
What is the InChIKey of 2-[3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine?
The InChIKey is FQBYEXBTWDUGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N8/c1-13-18-8-10-24(13)12-15-21-22-16(23(15)2)14-5-3-9-25(11-14)17-19-6-4-7-20-17/h4,6-8,10,14H,3,5,9,11-12H2,1-2H3.
What are the key properties of 2-[3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine?
2-[3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine has a molecular weight of 338.42 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 72842564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).