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

C20H21F3N4O — CID 25125823

IUPAC4-[5-methyl-4-(methylamino)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile
SMILESCNc1nc(C2CCC(C(F)(F)F)CC2)n(-c2ccc(C#N)cc2)c(=O)c1C
InChIInChI=1S/C20H21F3N4O/c1-12-17(25-2)26-18(14-5-7-15(8-6-14)20(21,22)23)27(19(12)28)16-9-3-13(11-24)4-10-16/h3-4,9-10,14-15,25H,5-8H2,1-2H3
InChIKeyRQWNIFADBQRJCS-UHFFFAOYSA-N
MW390.41 g/mol
LogP4.29
Rot. Bonds3

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

4-[5-methyl-4-(methylamino)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile (PubChem CID 25125823) has the molecular formula C20H21F3N4O and a molecular weight of 390.41 g/mol. Its IUPAC name is 4-[5-methyl-4-(methylamino)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-methyl-4-(methylamino)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile
PubChem CID25125823
Molecular FormulaC20H21F3N4O
Molecular Weight390.41 g/mol
Exact Mass390.17
IUPAC Name4-[5-methyl-4-(methylamino)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile
SMILESCNc1nc(C2CCC(C(F)(F)F)CC2)n(-c2ccc(C#N)cc2)c(=O)c1C
InChIInChI=1S/C20H21F3N4O/c1-12-17(25-2)26-18(14-5-7-15(8-6-14)20(21,22)23)27(19(12)28)16-9-3-13(11-24)4-10-16/h3-4,9-10,14-15,25H,5-8H2,1-2H3
InChIKeyRQWNIFADBQRJCS-UHFFFAOYSA-N
XLogP4.29
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-4-(methylamino)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile?
The IUPAC name of 4-[5-methyl-4-(methylamino)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile (CID 25125823) is 4-[5-methyl-4-(methylamino)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[5-methyl-4-(methylamino)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile?
The canonical SMILES for 4-[5-methyl-4-(methylamino)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile is CNc1nc(C2CCC(C(F)(F)F)CC2)n(-c2ccc(C#N)cc2)c(=O)c1C.
What is the InChIKey of 4-[5-methyl-4-(methylamino)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile?
The InChIKey is RQWNIFADBQRJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O/c1-12-17(25-2)26-18(14-5-7-15(8-6-14)20(21,22)23)27(19(12)28)16-9-3-13(11-24)4-10-16/h3-4,9-10,14-15,25H,5-8H2,1-2H3.
What are the key properties of 4-[5-methyl-4-(methylamino)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile?
4-[5-methyl-4-(methylamino)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile has a molecular weight of 390.41 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-4-(methylamino)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile is sourced from PubChem (CID 25125823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).