2-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-6-(trifluoromethyl)benzonitrile

C17H16F3N5 — CID 166601270

IUPAC2-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-6-(trifluoromethyl)benzonitrile
SMILESCc1cc(N2CCN(c3cccc(C(F)(F)F)c3C#N)CC2)ncn1
InChIInChI=1S/C17H16F3N5/c1-12-9-16(23-11-22-12)25-7-5-24(6-8-25)15-4-2-3-14(13(15)10-21)17(18,19)20/h2-4,9,11H,5-8H2,1H3
InChIKeyKESSDKKYTQQJJI-UHFFFAOYSA-N
MW347.34 g/mol
LogP3.00
Rot. Bonds2

About 2-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-6-(trifluoromethyl)benzonitrile

2-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-6-(trifluoromethyl)benzonitrile (PubChem CID 166601270) has the molecular formula C17H16F3N5 and a molecular weight of 347.34 g/mol. Its IUPAC name is 2-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-6-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-6-(trifluoromethyl)benzonitrile
PubChem CID166601270
Molecular FormulaC17H16F3N5
Molecular Weight347.34 g/mol
Exact Mass347.14
IUPAC Name2-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-6-(trifluoromethyl)benzonitrile
SMILESCc1cc(N2CCN(c3cccc(C(F)(F)F)c3C#N)CC2)ncn1
InChIInChI=1S/C17H16F3N5/c1-12-9-16(23-11-22-12)25-7-5-24(6-8-25)15-4-2-3-14(13(15)10-21)17(18,19)20/h2-4,9,11H,5-8H2,1H3
InChIKeyKESSDKKYTQQJJI-UHFFFAOYSA-N
XLogP3.00
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-6-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-6-(trifluoromethyl)benzonitrile (CID 166601270) is 2-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-6-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-6-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-6-(trifluoromethyl)benzonitrile is Cc1cc(N2CCN(c3cccc(C(F)(F)F)c3C#N)CC2)ncn1.
What is the InChIKey of 2-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-6-(trifluoromethyl)benzonitrile?
The InChIKey is KESSDKKYTQQJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5/c1-12-9-16(23-11-22-12)25-7-5-24(6-8-25)15-4-2-3-14(13(15)10-21)17(18,19)20/h2-4,9,11H,5-8H2,1H3.
What are the key properties of 2-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-6-(trifluoromethyl)benzonitrile?
2-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-6-(trifluoromethyl)benzonitrile has a molecular weight of 347.34 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-6-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 166601270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).