6-methyl-2-(3-methylphenyl)-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile

C15H11F6N3 — CID 936179

IUPAC6-methyl-2-(3-methylphenyl)-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile
SMILESCC1=C(C#N)C(C(F)(F)F)(C(F)(F)F)N=C(c2cccc(C)c2)N1
InChIInChI=1S/C15H11F6N3/c1-8-4-3-5-10(6-8)12-23-9(2)11(7-22)13(24-12,14(16,17)18)15(19,20)21/h3-6H,1-2H3,(H,23,24)
InChIKeyGWCVVSJNTYZWNL-UHFFFAOYSA-N
MW347.26 g/mol
LogP4.01
Rot. Bonds1

About 6-methyl-2-(3-methylphenyl)-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile

6-methyl-2-(3-methylphenyl)-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile (PubChem CID 936179) has the molecular formula C15H11F6N3 and a molecular weight of 347.26 g/mol. Its IUPAC name is 6-methyl-2-(3-methylphenyl)-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-methyl-2-(3-methylphenyl)-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile
PubChem CID936179
Molecular FormulaC15H11F6N3
Molecular Weight347.26 g/mol
Exact Mass347.09
IUPAC Name6-methyl-2-(3-methylphenyl)-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile
SMILESCC1=C(C#N)C(C(F)(F)F)(C(F)(F)F)N=C(c2cccc(C)c2)N1
InChIInChI=1S/C15H11F6N3/c1-8-4-3-5-10(6-8)12-23-9(2)11(7-22)13(24-12,14(16,17)18)15(19,20)21/h3-6H,1-2H3,(H,23,24)
InChIKeyGWCVVSJNTYZWNL-UHFFFAOYSA-N
XLogP4.01
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(3-methylphenyl)-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-methyl-2-(3-methylphenyl)-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile (CID 936179) is 6-methyl-2-(3-methylphenyl)-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-methyl-2-(3-methylphenyl)-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-methyl-2-(3-methylphenyl)-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile is CC1=C(C#N)C(C(F)(F)F)(C(F)(F)F)N=C(c2cccc(C)c2)N1.
What is the InChIKey of 6-methyl-2-(3-methylphenyl)-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile?
The InChIKey is GWCVVSJNTYZWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F6N3/c1-8-4-3-5-10(6-8)12-23-9(2)11(7-22)13(24-12,14(16,17)18)15(19,20)21/h3-6H,1-2H3,(H,23,24).
What are the key properties of 6-methyl-2-(3-methylphenyl)-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile?
6-methyl-2-(3-methylphenyl)-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile has a molecular weight of 347.26 g/mol, XLogP of 4.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(3-methylphenyl)-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 936179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).