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

C19H18ClF3N4O — CID 69176561

IUPAC4-[5-chloro-6-(methylamino)-4-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile
SMILESCNc1c(Cl)c(=O)nc(C2CCC(C(F)(F)F)CC2)n1-c1ccc(C#N)cc1
InChIInChI=1S/C19H18ClF3N4O/c1-25-17-15(20)18(28)26-16(12-4-6-13(7-5-12)19(21,22)23)27(17)14-8-2-11(10-24)3-9-14/h2-3,8-9,12-13,25H,4-7H2,1H3
InChIKeyWDWNJKXHYJEZHC-UHFFFAOYSA-N
MW410.83 g/mol
LogP4.64
Rot. Bonds3

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

4-[5-chloro-6-(methylamino)-4-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile (PubChem CID 69176561) has the molecular formula C19H18ClF3N4O and a molecular weight of 410.83 g/mol. Its IUPAC name is 4-[5-chloro-6-(methylamino)-4-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-chloro-6-(methylamino)-4-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile
PubChem CID69176561
Molecular FormulaC19H18ClF3N4O
Molecular Weight410.83 g/mol
Exact Mass410.11
IUPAC Name4-[5-chloro-6-(methylamino)-4-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile
SMILESCNc1c(Cl)c(=O)nc(C2CCC(C(F)(F)F)CC2)n1-c1ccc(C#N)cc1
InChIInChI=1S/C19H18ClF3N4O/c1-25-17-15(20)18(28)26-16(12-4-6-13(7-5-12)19(21,22)23)27(17)14-8-2-11(10-24)3-9-14/h2-3,8-9,12-13,25H,4-7H2,1H3
InChIKeyWDWNJKXHYJEZHC-UHFFFAOYSA-N
XLogP4.64
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.83
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-6-(methylamino)-4-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile?
The IUPAC name of 4-[5-chloro-6-(methylamino)-4-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile (CID 69176561) is 4-[5-chloro-6-(methylamino)-4-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[5-chloro-6-(methylamino)-4-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile?
The canonical SMILES for 4-[5-chloro-6-(methylamino)-4-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile is CNc1c(Cl)c(=O)nc(C2CCC(C(F)(F)F)CC2)n1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[5-chloro-6-(methylamino)-4-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile?
The InChIKey is WDWNJKXHYJEZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N4O/c1-25-17-15(20)18(28)26-16(12-4-6-13(7-5-12)19(21,22)23)27(17)14-8-2-11(10-24)3-9-14/h2-3,8-9,12-13,25H,4-7H2,1H3.
What are the key properties of 4-[5-chloro-6-(methylamino)-4-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile?
4-[5-chloro-6-(methylamino)-4-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile has a molecular weight of 410.83 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-6-(methylamino)-4-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile is sourced from PubChem (CID 69176561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).