2-ethyl-4-[1-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]imidazol-2-yl]pyrimidine

C18H18N8 — CID 56878605

IUPAC2-ethyl-4-[1-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]imidazol-2-yl]pyrimidine
SMILESCCc1nccc(-c2nccn2CCc2nc(-c3ccncc3)n[nH]2)n1
InChIInChI=1S/C18H18N8/c1-2-15-20-9-5-14(22-15)18-21-10-12-26(18)11-6-16-23-17(25-24-16)13-3-7-19-8-4-13/h3-5,7-10,12H,2,6,11H2,1H3,(H,23,24,25)
InChIKeyUCZRGHJGBSPSLV-UHFFFAOYSA-N
MW346.40 g/mol
LogP2.33
Rot. Bonds6

About 2-ethyl-4-[1-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]imidazol-2-yl]pyrimidine

2-ethyl-4-[1-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]imidazol-2-yl]pyrimidine (PubChem CID 56878605) has the molecular formula C18H18N8 and a molecular weight of 346.40 g/mol. Its IUPAC name is 2-ethyl-4-[1-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]imidazol-2-yl]pyrimidine.

Molecular Properties

Compound Name2-ethyl-4-[1-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]imidazol-2-yl]pyrimidine
PubChem CID56878605
Molecular FormulaC18H18N8
Molecular Weight346.40 g/mol
Exact Mass346.17
IUPAC Name2-ethyl-4-[1-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]imidazol-2-yl]pyrimidine
SMILESCCc1nccc(-c2nccn2CCc2nc(-c3ccncc3)n[nH]2)n1
InChIInChI=1S/C18H18N8/c1-2-15-20-9-5-14(22-15)18-21-10-12-26(18)11-6-16-23-17(25-24-16)13-3-7-19-8-4-13/h3-5,7-10,12H,2,6,11H2,1H3,(H,23,24,25)
InChIKeyUCZRGHJGBSPSLV-UHFFFAOYSA-N
XLogP2.33
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[1-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]imidazol-2-yl]pyrimidine?
The IUPAC name of 2-ethyl-4-[1-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]imidazol-2-yl]pyrimidine (CID 56878605) is 2-ethyl-4-[1-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]imidazol-2-yl]pyrimidine.
What is the SMILES notation for 2-ethyl-4-[1-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]imidazol-2-yl]pyrimidine?
The canonical SMILES for 2-ethyl-4-[1-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]imidazol-2-yl]pyrimidine is CCc1nccc(-c2nccn2CCc2nc(-c3ccncc3)n[nH]2)n1.
What is the InChIKey of 2-ethyl-4-[1-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]imidazol-2-yl]pyrimidine?
The InChIKey is UCZRGHJGBSPSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N8/c1-2-15-20-9-5-14(22-15)18-21-10-12-26(18)11-6-16-23-17(25-24-16)13-3-7-19-8-4-13/h3-5,7-10,12H,2,6,11H2,1H3,(H,23,24,25).
What are the key properties of 2-ethyl-4-[1-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]imidazol-2-yl]pyrimidine?
2-ethyl-4-[1-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]imidazol-2-yl]pyrimidine has a molecular weight of 346.40 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[1-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]imidazol-2-yl]pyrimidine is sourced from PubChem (CID 56878605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).