5-methyl-4-N-[[3-(trifluoromethyl)phenyl]methyl]-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

C22H23F3N4O3 — CID 117087565

IUPAC5-methyl-4-N-[[3-(trifluoromethyl)phenyl]methyl]-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2ncc(C)c(NCc3cccc(C(F)(F)F)c3)n2)cc(OC)c1OC
InChIInChI=1S/C22H23F3N4O3/c1-13-11-27-21(28-16-9-17(30-2)19(32-4)18(10-16)31-3)29-20(13)26-12-14-6-5-7-15(8-14)22(23,24)25/h5-11H,12H2,1-4H3,(H2,26,27,28,29)
InChIKeyGEHWZZFYLSYARJ-UHFFFAOYSA-N
MW448.45 g/mol
LogP5.19
Rot. Bonds8

About 5-methyl-4-N-[[3-(trifluoromethyl)phenyl]methyl]-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

5-methyl-4-N-[[3-(trifluoromethyl)phenyl]methyl]-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine (PubChem CID 117087565) has the molecular formula C22H23F3N4O3 and a molecular weight of 448.45 g/mol. Its IUPAC name is 5-methyl-4-N-[[3-(trifluoromethyl)phenyl]methyl]-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-methyl-4-N-[[3-(trifluoromethyl)phenyl]methyl]-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
PubChem CID117087565
Molecular FormulaC22H23F3N4O3
Molecular Weight448.45 g/mol
Exact Mass448.17
IUPAC Name5-methyl-4-N-[[3-(trifluoromethyl)phenyl]methyl]-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2ncc(C)c(NCc3cccc(C(F)(F)F)c3)n2)cc(OC)c1OC
InChIInChI=1S/C22H23F3N4O3/c1-13-11-27-21(28-16-9-17(30-2)19(32-4)18(10-16)31-3)29-20(13)26-12-14-6-5-7-15(8-14)22(23,24)25/h5-11H,12H2,1-4H3,(H2,26,27,28,29)
InChIKeyGEHWZZFYLSYARJ-UHFFFAOYSA-N
XLogP5.19
TPSA77.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.45
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-N-[[3-(trifluoromethyl)phenyl]methyl]-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-methyl-4-N-[[3-(trifluoromethyl)phenyl]methyl]-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine (CID 117087565) is 5-methyl-4-N-[[3-(trifluoromethyl)phenyl]methyl]-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-methyl-4-N-[[3-(trifluoromethyl)phenyl]methyl]-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-methyl-4-N-[[3-(trifluoromethyl)phenyl]methyl]-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine is COc1cc(Nc2ncc(C)c(NCc3cccc(C(F)(F)F)c3)n2)cc(OC)c1OC.
What is the InChIKey of 5-methyl-4-N-[[3-(trifluoromethyl)phenyl]methyl]-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
The InChIKey is GEHWZZFYLSYARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O3/c1-13-11-27-21(28-16-9-17(30-2)19(32-4)18(10-16)31-3)29-20(13)26-12-14-6-5-7-15(8-14)22(23,24)25/h5-11H,12H2,1-4H3,(H2,26,27,28,29).
What are the key properties of 5-methyl-4-N-[[3-(trifluoromethyl)phenyl]methyl]-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
5-methyl-4-N-[[3-(trifluoromethyl)phenyl]methyl]-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 448.45 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-N-[[3-(trifluoromethyl)phenyl]methyl]-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 117087565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).