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

C18H17ClF3N5O — CID 25125828

IUPAC5-[5-chloro-4-(methylamino)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]pyridine-2-carbonitrile
SMILESCNc1nc(C2CCC(C(F)(F)F)CC2)n(-c2ccc(C#N)nc2)c(=O)c1Cl
InChIInChI=1S/C18H17ClF3N5O/c1-24-15-14(19)17(28)27(13-7-6-12(8-23)25-9-13)16(26-15)10-2-4-11(5-3-10)18(20,21)22/h6-7,9-11,24H,2-5H2,1H3
InChIKeyKSJHRHKPTWPIIJ-UHFFFAOYSA-N
MW411.82 g/mol
LogP4.03
Rot. Bonds3

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

5-[5-chloro-4-(methylamino)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]pyridine-2-carbonitrile (PubChem CID 25125828) has the molecular formula C18H17ClF3N5O and a molecular weight of 411.82 g/mol. Its IUPAC name is 5-[5-chloro-4-(methylamino)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[5-chloro-4-(methylamino)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]pyridine-2-carbonitrile
PubChem CID25125828
Molecular FormulaC18H17ClF3N5O
Molecular Weight411.82 g/mol
Exact Mass411.11
IUPAC Name5-[5-chloro-4-(methylamino)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]pyridine-2-carbonitrile
SMILESCNc1nc(C2CCC(C(F)(F)F)CC2)n(-c2ccc(C#N)nc2)c(=O)c1Cl
InChIInChI=1S/C18H17ClF3N5O/c1-24-15-14(19)17(28)27(13-7-6-12(8-23)25-9-13)16(26-15)10-2-4-11(5-3-10)18(20,21)22/h6-7,9-11,24H,2-5H2,1H3
InChIKeyKSJHRHKPTWPIIJ-UHFFFAOYSA-N
XLogP4.03
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.82
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[9-ethyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]purin-3-yl]pyridine-2-carbonitrile
CID 69095749
4-[5-chloro-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile
CID 25123477
1-(4-chlorophenyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidine-5-carbonitrile
CID 25123156
4-[5-bromo-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile
CID 25123158
2-[5-chloro-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile
CID 90879625
2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-5-chloro-3-(4-fluorophenyl)-6-(methylamino)pyrimidin-4-one
CID 71045419
6-(4-chlorophenyl)-5-[4-(trifluoromethyl)cyclohexyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-one
CID 25069138
3-(6-chloro-3-pyridinyl)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidine-4-carboxylic acid
CID 87723404
3-(4-chlorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]pyrido[3,2-d]pyrimidin-4-one
CID 25069191
6-amino-3-(4-chlorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one
CID 69176196
5-[2-(6,6-difluoro-3-tricyclo[3.1.1.01,5]heptanyl)-7,7-dimethyl-4-oxo-6H-thieno[3,2-d]pyrimidin-3-yl]pyridine-2-carbonitrile
CID 162600736
5-[3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]pyridine-2-carbonitrile
CID 128977569

Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-4-(methylamino)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]pyridine-2-carbonitrile?
The IUPAC name of 5-[5-chloro-4-(methylamino)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]pyridine-2-carbonitrile (CID 25125828) is 5-[5-chloro-4-(methylamino)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[5-chloro-4-(methylamino)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[5-chloro-4-(methylamino)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]pyridine-2-carbonitrile is CNc1nc(C2CCC(C(F)(F)F)CC2)n(-c2ccc(C#N)nc2)c(=O)c1Cl.
What is the InChIKey of 5-[5-chloro-4-(methylamino)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]pyridine-2-carbonitrile?
The InChIKey is KSJHRHKPTWPIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N5O/c1-24-15-14(19)17(28)27(13-7-6-12(8-23)25-9-13)16(26-15)10-2-4-11(5-3-10)18(20,21)22/h6-7,9-11,24H,2-5H2,1H3.
What are the key properties of 5-[5-chloro-4-(methylamino)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]pyridine-2-carbonitrile?
5-[5-chloro-4-(methylamino)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]pyridine-2-carbonitrile has a molecular weight of 411.82 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-4-(methylamino)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 25125828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).