N-[[2-[ethyl-[(4-ethylcyclohexyl)methyl]amino]-5-(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfanylethoxy)-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]pyrimidin-2-amine

C36H46F6N4OS — CID 121300867

IUPACN-[[2-[ethyl-[(4-ethylcyclohexyl)methyl]amino]-5-(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfanylethoxy)-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]pyrimidin-2-amine
SMILESCCC1CCC(CN(CC)c2ccc(C(F)(F)F)cc2CN(c2ncc(OCCSC)cn2)C(C)c2cc(C)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C36H46F6N4OS/c1-6-26-8-10-27(11-9-26)22-45(7-2)33-13-12-30(35(37,38)39)19-29(33)23-46(34-43-20-32(21-44-34)47-14-15-48-5)25(4)28-16-24(3)17-31(18-28)36(40,41)42/h12-13,16-21,25-27H,6-11,14-15,22-23H2,1-5H3
InChIKeyPNLLLOLXRXPYRF-UHFFFAOYSA-N
MW696.85 g/mol
LogP10.37
Rot. Bonds14

About N-[[2-[ethyl-[(4-ethylcyclohexyl)methyl]amino]-5-(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfanylethoxy)-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]pyrimidin-2-amine

N-[[2-[ethyl-[(4-ethylcyclohexyl)methyl]amino]-5-(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfanylethoxy)-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]pyrimidin-2-amine (PubChem CID 121300867) has the molecular formula C36H46F6N4OS and a molecular weight of 696.85 g/mol. Its IUPAC name is N-[[2-[ethyl-[(4-ethylcyclohexyl)methyl]amino]-5-(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfanylethoxy)-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[[2-[ethyl-[(4-ethylcyclohexyl)methyl]amino]-5-(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfanylethoxy)-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]pyrimidin-2-amine
PubChem CID121300867
Molecular FormulaC36H46F6N4OS
Molecular Weight696.85 g/mol
Exact Mass696.33
IUPAC NameN-[[2-[ethyl-[(4-ethylcyclohexyl)methyl]amino]-5-(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfanylethoxy)-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]pyrimidin-2-amine
SMILESCCC1CCC(CN(CC)c2ccc(C(F)(F)F)cc2CN(c2ncc(OCCSC)cn2)C(C)c2cc(C)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C36H46F6N4OS/c1-6-26-8-10-27(11-9-26)22-45(7-2)33-13-12-30(35(37,38)39)19-29(33)23-46(34-43-20-32(21-44-34)47-14-15-48-5)25(4)28-16-24(3)17-31(18-28)36(40,41)42/h12-13,16-21,25-27H,6-11,14-15,22-23H2,1-5H3
InChIKeyPNLLLOLXRXPYRF-UHFFFAOYSA-N
XLogP10.37
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.85
LogP ≤ 510.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[2-[ethyl-[(4-ethylcyclohexyl)methyl]amino]-5-(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfanylethoxy)-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[ethyl-[(4-ethylcyclohexyl)methyl]amino]-5-(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfanylethoxy)-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]pyrimidin-2-amine?
The IUPAC name of N-[[2-[ethyl-[(4-ethylcyclohexyl)methyl]amino]-5-(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfanylethoxy)-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]pyrimidin-2-amine (CID 121300867) is N-[[2-[ethyl-[(4-ethylcyclohexyl)methyl]amino]-5-(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfanylethoxy)-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]pyrimidin-2-amine.
What is the SMILES notation for N-[[2-[ethyl-[(4-ethylcyclohexyl)methyl]amino]-5-(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfanylethoxy)-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]pyrimidin-2-amine?
The canonical SMILES for N-[[2-[ethyl-[(4-ethylcyclohexyl)methyl]amino]-5-(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfanylethoxy)-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]pyrimidin-2-amine is CCC1CCC(CN(CC)c2ccc(C(F)(F)F)cc2CN(c2ncc(OCCSC)cn2)C(C)c2cc(C)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[[2-[ethyl-[(4-ethylcyclohexyl)methyl]amino]-5-(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfanylethoxy)-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]pyrimidin-2-amine?
The InChIKey is PNLLLOLXRXPYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46F6N4OS/c1-6-26-8-10-27(11-9-26)22-45(7-2)33-13-12-30(35(37,38)39)19-29(33)23-46(34-43-20-32(21-44-34)47-14-15-48-5)25(4)28-16-24(3)17-31(18-28)36(40,41)42/h12-13,16-21,25-27H,6-11,14-15,22-23H2,1-5H3.
What are the key properties of N-[[2-[ethyl-[(4-ethylcyclohexyl)methyl]amino]-5-(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfanylethoxy)-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]pyrimidin-2-amine?
N-[[2-[ethyl-[(4-ethylcyclohexyl)methyl]amino]-5-(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfanylethoxy)-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]pyrimidin-2-amine has a molecular weight of 696.85 g/mol, XLogP of 10.37, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[ethyl-[(4-ethylcyclohexyl)methyl]amino]-5-(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfanylethoxy)-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]pyrimidin-2-amine is sourced from PubChem (CID 121300867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).