2-pyridin-2-yl-5-[[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]methyl]pyrimidine

C18H22N8 — CID 77091403

IUPAC2-pyridin-2-yl-5-[[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]methyl]pyrimidine
SMILESc1ccc(-c2ncc(CN3CCN(CCn4cncn4)CC3)cn2)nc1
InChIInChI=1S/C18H22N8/c1-2-4-20-17(3-1)18-21-11-16(12-22-18)13-25-7-5-24(6-8-25)9-10-26-15-19-14-23-26/h1-4,11-12,14-15H,5-10,13H2
InChIKeyFCLGLEOCHSXACL-UHFFFAOYSA-N
MW350.43 g/mol
LogP0.95
Rot. Bonds6

About 2-pyridin-2-yl-5-[[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]methyl]pyrimidine

2-pyridin-2-yl-5-[[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]methyl]pyrimidine (PubChem CID 77091403) has the molecular formula C18H22N8 and a molecular weight of 350.43 g/mol. Its IUPAC name is 2-pyridin-2-yl-5-[[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]methyl]pyrimidine.

Molecular Properties

Compound Name2-pyridin-2-yl-5-[[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]methyl]pyrimidine
PubChem CID77091403
Molecular FormulaC18H22N8
Molecular Weight350.43 g/mol
Exact Mass350.20
IUPAC Name2-pyridin-2-yl-5-[[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]methyl]pyrimidine
SMILESc1ccc(-c2ncc(CN3CCN(CCn4cncn4)CC3)cn2)nc1
InChIInChI=1S/C18H22N8/c1-2-4-20-17(3-1)18-21-11-16(12-22-18)13-25-7-5-24(6-8-25)9-10-26-15-19-14-23-26/h1-4,11-12,14-15H,5-10,13H2
InChIKeyFCLGLEOCHSXACL-UHFFFAOYSA-N
XLogP0.95
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-yl-5-[[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]methyl]pyrimidine?
The IUPAC name of 2-pyridin-2-yl-5-[[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]methyl]pyrimidine (CID 77091403) is 2-pyridin-2-yl-5-[[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]methyl]pyrimidine.
What is the SMILES notation for 2-pyridin-2-yl-5-[[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]methyl]pyrimidine?
The canonical SMILES for 2-pyridin-2-yl-5-[[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]methyl]pyrimidine is c1ccc(-c2ncc(CN3CCN(CCn4cncn4)CC3)cn2)nc1.
What is the InChIKey of 2-pyridin-2-yl-5-[[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]methyl]pyrimidine?
The InChIKey is FCLGLEOCHSXACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N8/c1-2-4-20-17(3-1)18-21-11-16(12-22-18)13-25-7-5-24(6-8-25)9-10-26-15-19-14-23-26/h1-4,11-12,14-15H,5-10,13H2.
What are the key properties of 2-pyridin-2-yl-5-[[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]methyl]pyrimidine?
2-pyridin-2-yl-5-[[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]methyl]pyrimidine has a molecular weight of 350.43 g/mol, XLogP of 0.95, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-yl-5-[[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]methyl]pyrimidine is sourced from PubChem (CID 77091403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).