N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-morpholin-4-ylpyrimidin-2-amine

C36H42F6N4O2 — CID 134145995

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-morpholin-4-ylpyrimidin-2-amine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-morpholin-4-ylpyrimidin-2-amine (PubChem CID 134145995) has the molecular formula C36H42F6N4O2 and a molecular weight of 676.75 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-morpholin-4-ylpyrimidin-2-amine
• PubChem CID: 134145995
• Molecular Formula: C36H42F6N4O2
• Molecular Weight: 676.75 g/mol
• Exact Mass: 676.32
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-morpholin-4-ylpyrimidin-2-amine
• SMILES: COc1ccc(C(C)C)cc1C1=C(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)CC(C)(C)CC1
• InChI: InChI=1S/C36H42F6N4O2/c1-23(2)25-6-7-32(47-5)31(16-25)30-8-9-34(3,4)18-26(30)22-46(33-43-19-29(20-44-33)45-10-12-48-13-11-45)21-24-14-27(35(37,38)39)17-28(15-24)36(40,41)42/h6-7,14-17,19-20,23H,8-13,18,21-22H2,1-5H3
• InChIKey: BXVWWZUJCGXVAP-UHFFFAOYSA-N
• XLogP: 9.15
• TPSA: 50.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.75
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-morpholin-4-ylpyrimidin-2-amine?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-morpholin-4-ylpyrimidin-2-amine (CID 134145995) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-morpholin-4-ylpyrimidin-2-amine.

What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-morpholin-4-ylpyrimidin-2-amine?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-morpholin-4-ylpyrimidin-2-amine is COc1ccc(C(C)C)cc1C1=C(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)CC(C)(C)CC1.

What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-morpholin-4-ylpyrimidin-2-amine?

The InChIKey is BXVWWZUJCGXVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42F6N4O2/c1-23(2)25-6-7-32(47-5)31(16-25)30-8-9-34(3,4)18-26(30)22-46(33-43-19-29(20-44-33)45-10-12-48-13-11-45)21-24-14-27(35(37,38)39)17-28(15-24)36(40,41)42/h6-7,14-17,19-20,23H,8-13,18,21-22H2,1-5H3.

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-morpholin-4-ylpyrimidin-2-amine?

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 676.75 g/mol, XLogP of 9.15, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 134145995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).