2-benzyl-6-methyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile

C15H11F6N3 — CID 935696

IUPAC2-benzyl-6-methyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile
SMILESCC1=C(C#N)C(C(F)(F)F)(C(F)(F)F)N=C(Cc2ccccc2)N1
InChIInChI=1S/C15H11F6N3/c1-9-11(8-22)13(14(16,17)18,15(19,20)21)24-12(23-9)7-10-5-3-2-4-6-10/h2-6H,7H2,1H3,(H,23,24)
InChIKeyVQWYCAFJGJHWDY-UHFFFAOYSA-N
MW347.26 g/mol
LogP3.89
Rot. Bonds2

About 2-benzyl-6-methyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile

2-benzyl-6-methyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile (PubChem CID 935696) has the molecular formula C15H11F6N3 and a molecular weight of 347.26 g/mol. Its IUPAC name is 2-benzyl-6-methyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-benzyl-6-methyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile
PubChem CID935696
Molecular FormulaC15H11F6N3
Molecular Weight347.26 g/mol
Exact Mass347.09
IUPAC Name2-benzyl-6-methyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile
SMILESCC1=C(C#N)C(C(F)(F)F)(C(F)(F)F)N=C(Cc2ccccc2)N1
InChIInChI=1S/C15H11F6N3/c1-9-11(8-22)13(14(16,17)18,15(19,20)21)24-12(23-9)7-10-5-3-2-4-6-10/h2-6H,7H2,1H3,(H,23,24)
InChIKeyVQWYCAFJGJHWDY-UHFFFAOYSA-N
XLogP3.89
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-methyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-benzyl-6-methyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile (CID 935696) is 2-benzyl-6-methyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-benzyl-6-methyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-benzyl-6-methyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile is CC1=C(C#N)C(C(F)(F)F)(C(F)(F)F)N=C(Cc2ccccc2)N1.
What is the InChIKey of 2-benzyl-6-methyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile?
The InChIKey is VQWYCAFJGJHWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F6N3/c1-9-11(8-22)13(14(16,17)18,15(19,20)21)24-12(23-9)7-10-5-3-2-4-6-10/h2-6H,7H2,1H3,(H,23,24).
What are the key properties of 2-benzyl-6-methyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile?
2-benzyl-6-methyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile has a molecular weight of 347.26 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-methyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 935696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).