4-[4,5-dimethyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile

C20H20F3N3O — CID 25123159

IUPAC4-[4,5-dimethyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile
SMILESCc1nc(C2CCC(C(F)(F)F)CC2)n(-c2ccc(C#N)cc2)c(=O)c1C
InChIInChI=1S/C20H20F3N3O/c1-12-13(2)25-18(15-5-7-16(8-6-15)20(21,22)23)26(19(12)27)17-9-3-14(11-24)4-10-17/h3-4,9-10,15-16H,5-8H2,1-2H3
InChIKeyWCFNTHFFEKLECQ-UHFFFAOYSA-N
MW375.39 g/mol
LogP4.56
Rot. Bonds2

About 4-[4,5-dimethyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile

4-[4,5-dimethyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile (PubChem CID 25123159) has the molecular formula C20H20F3N3O and a molecular weight of 375.39 g/mol. Its IUPAC name is 4-[4,5-dimethyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4,5-dimethyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile
PubChem CID25123159
Molecular FormulaC20H20F3N3O
Molecular Weight375.39 g/mol
Exact Mass375.16
IUPAC Name4-[4,5-dimethyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile
SMILESCc1nc(C2CCC(C(F)(F)F)CC2)n(-c2ccc(C#N)cc2)c(=O)c1C
InChIInChI=1S/C20H20F3N3O/c1-12-13(2)25-18(15-5-7-16(8-6-15)20(21,22)23)26(19(12)27)17-9-3-14(11-24)4-10-17/h3-4,9-10,15-16H,5-8H2,1-2H3
InChIKeyWCFNTHFFEKLECQ-UHFFFAOYSA-N
XLogP4.56
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4,5-dimethyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile?
The IUPAC name of 4-[4,5-dimethyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile (CID 25123159) is 4-[4,5-dimethyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4,5-dimethyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile?
The canonical SMILES for 4-[4,5-dimethyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile is Cc1nc(C2CCC(C(F)(F)F)CC2)n(-c2ccc(C#N)cc2)c(=O)c1C.
What is the InChIKey of 4-[4,5-dimethyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile?
The InChIKey is WCFNTHFFEKLECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O/c1-12-13(2)25-18(15-5-7-16(8-6-15)20(21,22)23)26(19(12)27)17-9-3-14(11-24)4-10-17/h3-4,9-10,15-16H,5-8H2,1-2H3.
What are the key properties of 4-[4,5-dimethyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile?
4-[4,5-dimethyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile has a molecular weight of 375.39 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,5-dimethyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile is sourced from PubChem (CID 25123159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).