2-[2-[(2S)-2-methyl-6-methylidenemorpholin-4-yl]-5-(2-methyl-4-pyridinyl)pyrimidin-4-yl]-6-(trifluoromethyl)benzonitrile

C24H20F3N5O — CID 162590384

IUPAC2-[2-[(2S)-2-methyl-6-methylidenemorpholin-4-yl]-5-(2-methyl-4-pyridinyl)pyrimidin-4-yl]-6-(trifluoromethyl)benzonitrile
SMILESC=C1CN(c2ncc(-c3ccnc(C)c3)c(-c3cccc(C(F)(F)F)c3C#N)n2)C[C@H](C)O1
InChIInChI=1S/C24H20F3N5O/c1-14-9-17(7-8-29-14)20-11-30-23(32-12-15(2)33-16(3)13-32)31-22(20)18-5-4-6-21(19(18)10-28)24(25,26)27/h4-9,11,16H,2,12-13H2,1,3H3/t16-/m0/s1
InChIKeyXIQHVMOHMXYXLQ-INIZCTEOSA-N
MW451.45 g/mol
LogP5.14
Rot. Bonds3

About 2-[2-[(2S)-2-methyl-6-methylidenemorpholin-4-yl]-5-(2-methyl-4-pyridinyl)pyrimidin-4-yl]-6-(trifluoromethyl)benzonitrile

2-[2-[(2S)-2-methyl-6-methylidenemorpholin-4-yl]-5-(2-methyl-4-pyridinyl)pyrimidin-4-yl]-6-(trifluoromethyl)benzonitrile (PubChem CID 162590384) has the molecular formula C24H20F3N5O and a molecular weight of 451.45 g/mol. Its IUPAC name is 2-[2-[(2S)-2-methyl-6-methylidenemorpholin-4-yl]-5-(2-methyl-4-pyridinyl)pyrimidin-4-yl]-6-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[2-[(2S)-2-methyl-6-methylidenemorpholin-4-yl]-5-(2-methyl-4-pyridinyl)pyrimidin-4-yl]-6-(trifluoromethyl)benzonitrile
PubChem CID162590384
Molecular FormulaC24H20F3N5O
Molecular Weight451.45 g/mol
Exact Mass451.16
IUPAC Name2-[2-[(2S)-2-methyl-6-methylidenemorpholin-4-yl]-5-(2-methyl-4-pyridinyl)pyrimidin-4-yl]-6-(trifluoromethyl)benzonitrile
SMILESC=C1CN(c2ncc(-c3ccnc(C)c3)c(-c3cccc(C(F)(F)F)c3C#N)n2)C[C@H](C)O1
InChIInChI=1S/C24H20F3N5O/c1-14-9-17(7-8-29-14)20-11-30-23(32-12-15(2)33-16(3)13-32)31-22(20)18-5-4-6-21(19(18)10-28)24(25,26)27/h4-9,11,16H,2,12-13H2,1,3H3/t16-/m0/s1
InChIKeyXIQHVMOHMXYXLQ-INIZCTEOSA-N
XLogP5.14
TPSA74.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.45
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,6S)-2,6-dimethyl-4-[4-(2-methylfuran-3-yl)-5-(2-methyl-4-pyridinyl)pyrimidin-2-yl]morpholine;hydrochloride
CID 86702429
(2S)-2-methyl-4-[6-(2-methylfuran-3-yl)-5-(2-methyl-4-pyridinyl)pyrazin-2-yl]-6-methylidenemorpholine
CID 163837665
(2R,6S)-4-[5-(2,3-dimethyl-4-pyridinyl)-4-(2-methylfuran-3-yl)pyrimidin-2-yl]-2,6-dimethylmorpholine
CID 142717581
6-methyl-4-(trifluoromethyl)-2-(2,6,6-trimethyl-1,4-oxazepan-4-yl)pyridine-3-carbonitrile
CID 166271407
2-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 11159730
2-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-6-(trifluoromethyl)benzonitrile
CID 166601270
4-(3-fluoro-4-methylphenyl)-2-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine-5-carbonitrile
CID 68824315
2-[3-[(6-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-6-(trifluoromethyl)benzonitrile
CID 172892308
7-methyl-3-(2-methyl-4-pyridinyl)-5-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 123756240
(7S)-7-methyl-3-(2-(111C)methyl-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 159932786
2-methyl-4-[2-[(3R,4S)-1-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]thiophen-3-yl]pyridine
CID 175208732
2-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 133097394

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-2-methyl-6-methylidenemorpholin-4-yl]-5-(2-methyl-4-pyridinyl)pyrimidin-4-yl]-6-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[2-[(2S)-2-methyl-6-methylidenemorpholin-4-yl]-5-(2-methyl-4-pyridinyl)pyrimidin-4-yl]-6-(trifluoromethyl)benzonitrile (CID 162590384) is 2-[2-[(2S)-2-methyl-6-methylidenemorpholin-4-yl]-5-(2-methyl-4-pyridinyl)pyrimidin-4-yl]-6-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[2-[(2S)-2-methyl-6-methylidenemorpholin-4-yl]-5-(2-methyl-4-pyridinyl)pyrimidin-4-yl]-6-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[2-[(2S)-2-methyl-6-methylidenemorpholin-4-yl]-5-(2-methyl-4-pyridinyl)pyrimidin-4-yl]-6-(trifluoromethyl)benzonitrile is C=C1CN(c2ncc(-c3ccnc(C)c3)c(-c3cccc(C(F)(F)F)c3C#N)n2)C[C@H](C)O1.
What is the InChIKey of 2-[2-[(2S)-2-methyl-6-methylidenemorpholin-4-yl]-5-(2-methyl-4-pyridinyl)pyrimidin-4-yl]-6-(trifluoromethyl)benzonitrile?
The InChIKey is XIQHVMOHMXYXLQ-INIZCTEOSA-N. The full InChI is InChI=1S/C24H20F3N5O/c1-14-9-17(7-8-29-14)20-11-30-23(32-12-15(2)33-16(3)13-32)31-22(20)18-5-4-6-21(19(18)10-28)24(25,26)27/h4-9,11,16H,2,12-13H2,1,3H3/t16-/m0/s1.
What are the key properties of 2-[2-[(2S)-2-methyl-6-methylidenemorpholin-4-yl]-5-(2-methyl-4-pyridinyl)pyrimidin-4-yl]-6-(trifluoromethyl)benzonitrile?
2-[2-[(2S)-2-methyl-6-methylidenemorpholin-4-yl]-5-(2-methyl-4-pyridinyl)pyrimidin-4-yl]-6-(trifluoromethyl)benzonitrile has a molecular weight of 451.45 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S)-2-methyl-6-methylidenemorpholin-4-yl]-5-(2-methyl-4-pyridinyl)pyrimidin-4-yl]-6-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 162590384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).