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

C37H40F6N4O2 — CID 134149984

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]pyrimidin-2-amine
SMILESCOc1ccc(C(C)C)cc1C1=C(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3c(C)noc3C)cn2)CC(C)(C)CC1
InChIInChI=1S/C37H40F6N4O2/c1-21(2)25-8-9-32(48-7)31(14-25)30-10-11-35(5,6)16-26(30)20-47(34-44-17-27(18-45-34)33-22(3)46-49-23(33)4)19-24-12-28(36(38,39)40)15-29(13-24)37(41,42)43/h8-9,12-15,17-18,21H,10-11,16,19-20H2,1-7H3
InChIKeyOEGXFAYFGYQCRN-UHFFFAOYSA-N
MW686.74 g/mol
LogP10.59
Rot. Bonds9

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-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-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]pyrimidin-2-amine (PubChem CID 134149984) has the molecular formula C37H40F6N4O2 and a molecular weight of 686.74 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]pyrimidin-2-amine
PubChem CID134149984
Molecular FormulaC37H40F6N4O2
Molecular Weight686.74 g/mol
Exact Mass686.31
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]pyrimidin-2-amine
SMILESCOc1ccc(C(C)C)cc1C1=C(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3c(C)noc3C)cn2)CC(C)(C)CC1
InChIInChI=1S/C37H40F6N4O2/c1-21(2)25-8-9-32(48-7)31(14-25)30-10-11-35(5,6)16-26(30)20-47(34-44-17-27(18-45-34)33-22(3)46-49-23(33)4)19-24-12-28(36(38,39)40)15-29(13-24)37(41,42)43/h8-9,12-15,17-18,21H,10-11,16,19-20H2,1-7H3
InChIKeyOEGXFAYFGYQCRN-UHFFFAOYSA-N
XLogP10.59
TPSA64.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.74
LogP ≤ 510.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]pyrimidin-2-amine with MolForge

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Related Compounds

N-[(2-methoxyphenyl)methyl]-5-(3-methyl-1,2-oxazol-5-yl)-4-propan-2-ylpyrimidin-2-amine
CID 92421458
N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine
CID 145965855
4-[7-[(4-Fluorophenyl)methyl]-5-(5-methoxy-2-methylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-3,5-dimethyl-1,2-oxazole
CID 155552942
4-[2-(3,5-Dimethyl-1,2-oxazol-4-yl)-7-[(4-methoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]phenol
CID 155565882
ethyl (3R,4S)-4-[[4-[(3-phenyl-1,2-oxazol-5-yl)methoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate
CID 59026406
ethyl (3R,4S)-4-[[4-[(5-phenyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate
CID 59026439
N-(2-fluorophenyl)-N-[3-(4-methoxy-3-methylphenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]acetamide
CID 67196190
2-(2-fluorophenyl)-N-[3-(4-methoxy-3-methylphenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]acetamide
CID 67196191
N-[3-(2-fluoro-4-methoxyphenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-N-(2-fluorophenyl)acetamide
CID 67199326
N-(2-fluorophenyl)-N-[3-(4-methoxyphenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]acetamide
CID 67200035
3-[2-[5-(3,5-Dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]oxyethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
CID 70975067
7-[4-(2,2-Difluoroethoxy)pyrimidin-5-yl]-3-(2-methoxyphenyl)-1,2-benzoxazole
CID 89478640

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-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-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]pyrimidin-2-amine (CID 134149984) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-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-(3,5-dimethyl-1,2-oxazol-4-yl)-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-(3,5-dimethyl-1,2-oxazol-4-yl)-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(-c3c(C)noc3C)cn2)CC(C)(C)CC1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]pyrimidin-2-amine?
The InChIKey is OEGXFAYFGYQCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F6N4O2/c1-21(2)25-8-9-32(48-7)31(14-25)30-10-11-35(5,6)16-26(30)20-47(34-44-17-27(18-45-34)33-22(3)46-49-23(33)4)19-24-12-28(36(38,39)40)15-29(13-24)37(41,42)43/h8-9,12-15,17-18,21H,10-11,16,19-20H2,1-7H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-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-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]pyrimidin-2-amine has a molecular weight of 686.74 g/mol, XLogP of 10.59, 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]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 134149984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).