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

C19H19F3N4O — CID 25126160

IUPAC4-[4-(methylamino)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile
SMILESCNc1cc(=O)n(-c2ccc(C#N)cc2)c(C2CCC(C(F)(F)F)CC2)n1
InChIInChI=1S/C19H19F3N4O/c1-24-16-10-17(27)26(15-8-2-12(11-23)3-9-15)18(25-16)13-4-6-14(7-5-13)19(20,21)22/h2-3,8-10,13-14,24H,4-7H2,1H3
InChIKeyVNJPHDYEYVVCKO-UHFFFAOYSA-N
MW376.38 g/mol
LogP3.98
Rot. Bonds3

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

4-[4-(methylamino)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile (PubChem CID 25126160) has the molecular formula C19H19F3N4O and a molecular weight of 376.38 g/mol. Its IUPAC name is 4-[4-(methylamino)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(methylamino)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile
PubChem CID25126160
Molecular FormulaC19H19F3N4O
Molecular Weight376.38 g/mol
Exact Mass376.15
IUPAC Name4-[4-(methylamino)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile
SMILESCNc1cc(=O)n(-c2ccc(C#N)cc2)c(C2CCC(C(F)(F)F)CC2)n1
InChIInChI=1S/C19H19F3N4O/c1-24-16-10-17(27)26(15-8-2-12(11-23)3-9-15)18(25-16)13-4-6-14(7-5-13)19(20,21)22/h2-3,8-10,13-14,24H,4-7H2,1H3
InChIKeyVNJPHDYEYVVCKO-UHFFFAOYSA-N
XLogP3.98
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(methylamino)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile?
The IUPAC name of 4-[4-(methylamino)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile (CID 25126160) is 4-[4-(methylamino)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-(methylamino)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-(methylamino)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile is CNc1cc(=O)n(-c2ccc(C#N)cc2)c(C2CCC(C(F)(F)F)CC2)n1.
What is the InChIKey of 4-[4-(methylamino)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile?
The InChIKey is VNJPHDYEYVVCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O/c1-24-16-10-17(27)26(15-8-2-12(11-23)3-9-15)18(25-16)13-4-6-14(7-5-13)19(20,21)22/h2-3,8-10,13-14,24H,4-7H2,1H3.
What are the key properties of 4-[4-(methylamino)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile?
4-[4-(methylamino)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile has a molecular weight of 376.38 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(methylamino)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile is sourced from PubChem (CID 25126160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).