4-[[3-[[2-(4-bromophenyl)ethyl-pyrimidin-2-ylamino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile

C23H20BrN7 — CID 23575121

IUPAC4-[[3-[[2-(4-bromophenyl)ethyl-pyrimidin-2-ylamino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cnnc2CN(CCc2ccc(Br)cc2)c2ncccn2)cc1
InChIInChI=1S/C23H20BrN7/c24-21-8-6-18(7-9-21)10-13-30(23-26-11-1-12-27-23)16-22-29-28-17-31(22)15-20-4-2-19(14-25)3-5-20/h1-9,11-12,17H,10,13,15-16H2
InChIKeyCQBXPEUVJGQYMX-UHFFFAOYSA-N
MW474.37 g/mol
LogP4.00
Rot. Bonds8

About 4-[[3-[[2-(4-bromophenyl)ethyl-pyrimidin-2-ylamino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile

4-[[3-[[2-(4-bromophenyl)ethyl-pyrimidin-2-ylamino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile (PubChem CID 23575121) has the molecular formula C23H20BrN7 and a molecular weight of 474.37 g/mol. Its IUPAC name is 4-[[3-[[2-(4-bromophenyl)ethyl-pyrimidin-2-ylamino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-[[2-(4-bromophenyl)ethyl-pyrimidin-2-ylamino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
PubChem CID23575121
Molecular FormulaC23H20BrN7
Molecular Weight474.37 g/mol
Exact Mass473.10
IUPAC Name4-[[3-[[2-(4-bromophenyl)ethyl-pyrimidin-2-ylamino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cnnc2CN(CCc2ccc(Br)cc2)c2ncccn2)cc1
InChIInChI=1S/C23H20BrN7/c24-21-8-6-18(7-9-21)10-13-30(23-26-11-1-12-27-23)16-22-29-28-17-31(22)15-20-4-2-19(14-25)3-5-20/h1-9,11-12,17H,10,13,15-16H2
InChIKeyCQBXPEUVJGQYMX-UHFFFAOYSA-N
XLogP4.00
TPSA83.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.37
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[2-(4-bromophenyl)ethyl-pyrimidin-2-ylamino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?
The IUPAC name of 4-[[3-[[2-(4-bromophenyl)ethyl-pyrimidin-2-ylamino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile (CID 23575121) is 4-[[3-[[2-(4-bromophenyl)ethyl-pyrimidin-2-ylamino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-[[2-(4-bromophenyl)ethyl-pyrimidin-2-ylamino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-[[2-(4-bromophenyl)ethyl-pyrimidin-2-ylamino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cnnc2CN(CCc2ccc(Br)cc2)c2ncccn2)cc1.
What is the InChIKey of 4-[[3-[[2-(4-bromophenyl)ethyl-pyrimidin-2-ylamino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?
The InChIKey is CQBXPEUVJGQYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN7/c24-21-8-6-18(7-9-21)10-13-30(23-26-11-1-12-27-23)16-22-29-28-17-31(22)15-20-4-2-19(14-25)3-5-20/h1-9,11-12,17H,10,13,15-16H2.
What are the key properties of 4-[[3-[[2-(4-bromophenyl)ethyl-pyrimidin-2-ylamino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?
4-[[3-[[2-(4-bromophenyl)ethyl-pyrimidin-2-ylamino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile has a molecular weight of 474.37 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[2-(4-bromophenyl)ethyl-pyrimidin-2-ylamino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile is sourced from PubChem (CID 23575121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).