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

C35H41F6N3O3 — CID 134150151

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)-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-(2-methoxyethoxy)-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]pyrimidin-2-amine (PubChem CID 134150151) has the molecular formula C35H41F6N3O3 and a molecular weight of 665.72 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)-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-(2-methoxyethoxy)-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]pyrimidin-2-amine
• PubChem CID: 134150151
• Molecular Formula: C35H41F6N3O3
• Molecular Weight: 665.72 g/mol
• Exact Mass: 665.31
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]pyrimidin-2-amine
• SMILES: COCCOc1cnc(N(CC2=C(c3cc(C(C)C)ccc3OC)CCC(C)(C)C2)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1
• InChI: InChI=1S/C35H41F6N3O3/c1-22(2)24-7-8-31(46-6)30(15-24)29-9-10-33(3,4)17-25(29)21-44(32-42-18-28(19-43-32)47-12-11-45-5)20-23-13-26(34(36,37)38)16-27(14-23)35(39,40)41/h7-8,13-16,18-19,22H,9-12,17,20-21H2,1-6H3
• InChIKey: RXPNKGFQOJZCGA-UHFFFAOYSA-N
• XLogP: 9.34
• TPSA: 56.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.72
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)-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-(2-methoxyethoxy)-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]pyrimidin-2-amine (CID 134150151) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)-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-(2-methoxyethoxy)-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-(2-methoxyethoxy)-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]pyrimidin-2-amine is COCCOc1cnc(N(CC2=C(c3cc(C(C)C)ccc3OC)CCC(C)(C)C2)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1.

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

The InChIKey is RXPNKGFQOJZCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F6N3O3/c1-22(2)24-7-8-31(46-6)30(15-24)29-9-10-33(3,4)17-25(29)21-44(32-42-18-28(19-43-32)47-12-11-45-5)20-23-13-26(34(36,37)38)16-27(14-23)35(39,40)41/h7-8,13-16,18-19,22H,9-12,17,20-21H2,1-6H3.

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)-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-(2-methoxyethoxy)-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]pyrimidin-2-amine has a molecular weight of 665.72 g/mol, XLogP of 9.34, 12 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]-5-(2-methoxyethoxy)-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 134150151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).