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

C18H17F6N3 — CID 16763964

IUPAC2-(4-tert-butylphenyl)-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(c2ccc(C(C)(C)C)cc2)N1
InChIInChI=1S/C18H17F6N3/c1-10-13(9-25)16(17(19,20)21,18(22,23)24)27-14(26-10)11-5-7-12(8-6-11)15(2,3)4/h5-8H,1-4H3,(H,26,27)
InChIKeyIFZGQHNTMHFNAC-UHFFFAOYSA-N
MW389.34 g/mol
LogP4.99
Rot. Bonds1

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

2-(4-tert-butylphenyl)-6-methyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile (PubChem CID 16763964) has the molecular formula C18H17F6N3 and a molecular weight of 389.34 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-6-methyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-6-methyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile
PubChem CID16763964
Molecular FormulaC18H17F6N3
Molecular Weight389.34 g/mol
Exact Mass389.13
IUPAC Name2-(4-tert-butylphenyl)-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(c2ccc(C(C)(C)C)cc2)N1
InChIInChI=1S/C18H17F6N3/c1-10-13(9-25)16(17(19,20)21,18(22,23)24)27-14(26-10)11-5-7-12(8-6-11)15(2,3)4/h5-8H,1-4H3,(H,26,27)
InChIKeyIFZGQHNTMHFNAC-UHFFFAOYSA-N
XLogP4.99
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.34
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-bis(4-methylphenyl)-4,4-bis(trifluoromethyl)-1H-1,3,5-triazine
CID 12520988
4-[4-(4-tert-butylphenyl)phenyl]benzonitrile
CID 68636211
2-(4-tert-butylphenyl)-4-(trifluoromethyl)benzonitrile
CID 58873357
4-(4-tert-butylphenyl)-1H-pyrrole-2-carbonitrile
CID 117001400
N-[(3S)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]-4-methylbenzamide
CID 7421302
4-(4-tert-butylphenyl)-3-methylbenzonitrile
CID 164818628
4-(1,1-difluoroethyl)benzonitrile
CID 67181521
CID 142053160
CID 142053160
6-amino-3-(4-tert-butylphenyl)-2-methylbenzonitrile
CID 134120690
2-(4-tert-butylphenyl)-1,4,5,6-tetrahydropyrimidine
CID 154341199
1-tert-butyl-4-methylbenzene
CID 163486601
2-(4-tert-butylphenyl)-5-methyl-1H-imidazole
CID 44512575

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-6-methyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-(4-tert-butylphenyl)-6-methyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile (CID 16763964) is 2-(4-tert-butylphenyl)-6-methyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(4-tert-butylphenyl)-6-methyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(4-tert-butylphenyl)-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(c2ccc(C(C)(C)C)cc2)N1.
What is the InChIKey of 2-(4-tert-butylphenyl)-6-methyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile?
The InChIKey is IFZGQHNTMHFNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F6N3/c1-10-13(9-25)16(17(19,20)21,18(22,23)24)27-14(26-10)11-5-7-12(8-6-11)15(2,3)4/h5-8H,1-4H3,(H,26,27).
What are the key properties of 2-(4-tert-butylphenyl)-6-methyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile?
2-(4-tert-butylphenyl)-6-methyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile has a molecular weight of 389.34 g/mol, XLogP of 4.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-6-methyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 16763964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).