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

C32H34BrF6N3O — CID 134154712

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]pyrimidin-2-amine (PubChem CID 134154712) has the molecular formula C32H34BrF6N3O and a molecular weight of 670.54 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]pyrimidin-2-amine
• PubChem CID: 134154712
• Molecular Formula: C32H34BrF6N3O
• Molecular Weight: 670.54 g/mol
• Exact Mass: 669.18
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]pyrimidin-2-amine
• SMILES: COc1ccc(C(C)C)cc1C1=C(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(Br)cn2)CC(C)(C)CC1
• InChI: InChI=1S/C32H34BrF6N3O/c1-19(2)21-6-7-28(43-5)27(12-21)26-8-9-30(3,4)14-22(26)18-42(29-40-15-25(33)16-41-29)17-20-10-23(31(34,35)36)13-24(11-20)32(37,38)39/h6-7,10-13,15-16,19H,8-9,14,17-18H2,1-5H3
• InChIKey: LGKKPVYRJMXUEV-UHFFFAOYSA-N
• XLogP: 10.08
• TPSA: 38.25 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.54
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]pyrimidin-2-amine (CID 134154712) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]pyrimidin-2-amine.

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

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

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

The InChIKey is LGKKPVYRJMXUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34BrF6N3O/c1-19(2)21-6-7-28(43-5)27(12-21)26-8-9-30(3,4)14-22(26)18-42(29-40-15-25(33)16-41-29)17-20-10-23(31(34,35)36)13-24(11-20)32(37,38)39/h6-7,10-13,15-16,19H,8-9,14,17-18H2,1-5H3.

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]pyrimidin-2-amine has a molecular weight of 670.54 g/mol, XLogP of 10.08, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 134154712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).