N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-N-[[3-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine

C41H40F6N4O3 — CID 86626896

IUPACN-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-N-[[3-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine
SMILESCOc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(OCc2ccccc2)cc(C(F)(F)F)c1)c1ncc(N2CCOCC2)cn1
InChIInChI=1S/C41H40F6N4O3/c1-27(2)30-9-12-38(52-3)37(20-30)36-11-10-32(40(42,43)44)19-31(36)25-51(39-48-22-34(23-49-39)50-13-15-53-16-14-50)24-29-17-33(41(45,46)47)21-35(18-29)54-26-28-7-5-4-6-8-28/h4-12,17-23,27H,13-16,24-26H2,1-3H3
InChIKeyHNWWTHUEGSHSNM-UHFFFAOYSA-N
MW750.78 g/mol
LogP9.94
Rot. Bonds12

About N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-N-[[3-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine

N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-N-[[3-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine (PubChem CID 86626896) has the molecular formula C41H40F6N4O3 and a molecular weight of 750.78 g/mol. Its IUPAC name is N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-N-[[3-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-N-[[3-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine
PubChem CID86626896
Molecular FormulaC41H40F6N4O3
Molecular Weight750.78 g/mol
Exact Mass750.30
IUPAC NameN-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-N-[[3-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine
SMILESCOc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(OCc2ccccc2)cc(C(F)(F)F)c1)c1ncc(N2CCOCC2)cn1
InChIInChI=1S/C41H40F6N4O3/c1-27(2)30-9-12-38(52-3)37(20-30)36-11-10-32(40(42,43)44)19-31(36)25-51(39-48-22-34(23-49-39)50-13-15-53-16-14-50)24-29-17-33(41(45,46)47)21-35(18-29)54-26-28-7-5-4-6-8-28/h4-12,17-23,27H,13-16,24-26H2,1-3H3
InChIKeyHNWWTHUEGSHSNM-UHFFFAOYSA-N
XLogP9.94
TPSA59.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.78
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-N-[[3-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine?
The IUPAC name of N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-N-[[3-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine (CID 86626896) is N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-N-[[3-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine.
What is the SMILES notation for N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-N-[[3-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine?
The canonical SMILES for N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-N-[[3-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine is COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(OCc2ccccc2)cc(C(F)(F)F)c1)c1ncc(N2CCOCC2)cn1.
What is the InChIKey of N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-N-[[3-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine?
The InChIKey is HNWWTHUEGSHSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40F6N4O3/c1-27(2)30-9-12-38(52-3)37(20-30)36-11-10-32(40(42,43)44)19-31(36)25-51(39-48-22-34(23-49-39)50-13-15-53-16-14-50)24-29-17-33(41(45,46)47)21-35(18-29)54-26-28-7-5-4-6-8-28/h4-12,17-23,27H,13-16,24-26H2,1-3H3.
What are the key properties of N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-N-[[3-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine?
N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-N-[[3-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine has a molecular weight of 750.78 g/mol, XLogP of 9.94, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-N-[[3-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 86626896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).