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

C32H35F6N3O2 — CID 134141707

IUPAC2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-ol
SMILESCOc1ccc(C(C)C)cc1C1=C(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(O)cn2)CC(C)(C)CC1
InChIInChI=1S/C32H35F6N3O2/c1-19(2)21-6-7-28(43-5)27(12-21)26-8-9-30(3,4)14-22(26)18-41(29-39-15-25(42)16-40-29)17-20-10-23(31(33,34)35)13-24(11-20)32(36,37)38/h6-7,10-13,15-16,19,42H,8-9,14,17-18H2,1-5H3
InChIKeyYKWMQJOEMCFCCR-UHFFFAOYSA-N
MW607.64 g/mol
LogP9.02
Rot. Bonds8

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

2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-ol (PubChem CID 134141707) has the molecular formula C32H35F6N3O2 and a molecular weight of 607.64 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-ol.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-ol
PubChem CID134141707
Molecular FormulaC32H35F6N3O2
Molecular Weight607.64 g/mol
Exact Mass607.26
IUPAC Name2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-ol
SMILESCOc1ccc(C(C)C)cc1C1=C(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(O)cn2)CC(C)(C)CC1
InChIInChI=1S/C32H35F6N3O2/c1-19(2)21-6-7-28(43-5)27(12-21)26-8-9-30(3,4)14-22(26)18-41(29-39-15-25(42)16-40-29)17-20-10-23(31(33,34)35)13-24(11-20)32(36,37)38/h6-7,10-13,15-16,19,42H,8-9,14,17-18H2,1-5H3
InChIKeyYKWMQJOEMCFCCR-UHFFFAOYSA-N
XLogP9.02
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.64
LogP ≤ 59.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4''-Methoxy-biphenyl-3-ylmethyl)-piperazin-1-yl]-pyrimidine
CID 21186102
2-[4-(2''-Methoxy-biphenyl-3-ylmethyl)-piperazin-1-yl]-pyrimidine
CID 21186194
2-[2-[[3,5-Bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-yl]oxyethanol
CID 134132448
2-[2-[[3,5-Bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-yl]oxyacetic acid
CID 134140475
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 134142130
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
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
4-[2-[[3,5-Bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 134156122
N-benzyl-5-[4-methoxy-3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 44526765
1-[2-[[3,5-Bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid
CID 134134664
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)cyclohexen-1-yl]methyl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 134135024
Methyl 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-yl]oxyacetate
CID 134136356

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-ol?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-ol (CID 134141707) is 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-ol.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-ol?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-ol is COc1ccc(C(C)C)cc1C1=C(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(O)cn2)CC(C)(C)CC1.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-ol?
The InChIKey is YKWMQJOEMCFCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F6N3O2/c1-19(2)21-6-7-28(43-5)27(12-21)26-8-9-30(3,4)14-22(26)18-41(29-39-15-25(42)16-40-29)17-20-10-23(31(33,34)35)13-24(11-20)32(36,37)38/h6-7,10-13,15-16,19,42H,8-9,14,17-18H2,1-5H3.
What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-ol?
2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-ol has a molecular weight of 607.64 g/mol, XLogP of 9.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-ol is sourced from PubChem (CID 134141707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).