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

C15H11F6N3 — CID 936568

IUPAC6-methyl-2-(4-methylphenyl)-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile
SMILESCC1=C(C#N)C(C(F)(F)F)(C(F)(F)F)N=C(c2ccc(C)cc2)N1
InChIInChI=1S/C15H11F6N3/c1-8-3-5-10(6-4-8)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)
InChIKeyGQTVLCXUNVMTSE-UHFFFAOYSA-N
MW347.26 g/mol
LogP4.01
Rot. Bonds1

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

6-methyl-2-(4-methylphenyl)-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile (PubChem CID 936568) has the molecular formula C15H11F6N3 and a molecular weight of 347.26 g/mol. Its IUPAC name is 6-methyl-2-(4-methylphenyl)-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-methyl-2-(4-methylphenyl)-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile
PubChem CID936568
Molecular FormulaC15H11F6N3
Molecular Weight347.26 g/mol
Exact Mass347.09
IUPAC Name6-methyl-2-(4-methylphenyl)-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile
SMILESCC1=C(C#N)C(C(F)(F)F)(C(F)(F)F)N=C(c2ccc(C)cc2)N1
InChIInChI=1S/C15H11F6N3/c1-8-3-5-10(6-4-8)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)
InChIKeyGQTVLCXUNVMTSE-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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Related Compounds

2-Benzyl-6-methyl-4,4-bis(trifluoromethyl)-1,4-dihydro-5-pyrimidinecarbonitrile
CID 935696
4-Methyl-2-phenyl-6-thioxo-1,6-dihydropyrimidine-5-carbonitrile
CID 1133443
6-Methyl-2-(3-methylphenyl)-4,4-bis(trifluoromethyl)-1,4-dihydropyrimidine-5-carbonitrile
CID 936179
(6S)-6-methyl-2-[4-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine
CID 134967152
6-Methyl-2-(2-phenylethyl)-4,4-bis(trifluoromethyl)-1,4-dihydropyrimidine-5-carbonitrile
CID 1243452
2-(3-Chlorophenyl)-6-methyl-4,4-bis(trifluoromethyl)-1,4-dihydropyrimidine-5-carbonitrile
CID 3807989
2,6-bis(4-methylphenyl)-4,4-bis(trifluoromethyl)-1H-1,3,5-triazine
CID 12520988
6-Methyl-2-phenyl-4,4-bis(trifluoromethyl)-1,4-dihydropyrimidine-5-carbonitrile
CID 16762697
5-methyl-2-[6-(trifluoromethyl)-5,6-dihydro-1H-benzimidazol-2-yl]benzonitrile
CID 123225983
4,4,6,6-Tetrafluoro-2-phenyl-1,5-dihydropyrimidine
CID 141467271
6-Methyl-2-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine
CID 142126130
N'-butyl-N-(3,3-difluoroprop-1-en-2-yl)benzenecarboximidamide
CID 142815030

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(4-methylphenyl)-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-methyl-2-(4-methylphenyl)-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile (CID 936568) is 6-methyl-2-(4-methylphenyl)-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-methyl-2-(4-methylphenyl)-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-methyl-2-(4-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(c2ccc(C)cc2)N1.
What is the InChIKey of 6-methyl-2-(4-methylphenyl)-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile?
The InChIKey is GQTVLCXUNVMTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F6N3/c1-8-3-5-10(6-4-8)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-(4-methylphenyl)-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile?
6-methyl-2-(4-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-(4-methylphenyl)-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 936568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).