4-N-(4-tert-butylphenyl)-6-[[2-(trifluoromethyl)phenyl]methoxy]pyrimidine-2,4-diamine

C22H23F3N4O — CID 11212205

IUPAC4-N-(4-tert-butylphenyl)-6-[[2-(trifluoromethyl)phenyl]methoxy]pyrimidine-2,4-diamine
SMILESCC(C)(C)c1ccc(Nc2cc(OCc3ccccc3C(F)(F)F)nc(N)n2)cc1
InChIInChI=1S/C22H23F3N4O/c1-21(2,3)15-8-10-16(11-9-15)27-18-12-19(29-20(26)28-18)30-13-14-6-4-5-7-17(14)22(23,24)25/h4-12H,13H2,1-3H3,(H3,26,27,28,29)
InChIKeyYASMKJFFKMIEIN-UHFFFAOYSA-N
MW416.45 g/mol
LogP5.70
Rot. Bonds5

About 4-N-(4-tert-butylphenyl)-6-[[2-(trifluoromethyl)phenyl]methoxy]pyrimidine-2,4-diamine

4-N-(4-tert-butylphenyl)-6-[[2-(trifluoromethyl)phenyl]methoxy]pyrimidine-2,4-diamine (PubChem CID 11212205) has the molecular formula C22H23F3N4O and a molecular weight of 416.45 g/mol. Its IUPAC name is 4-N-(4-tert-butylphenyl)-6-[[2-(trifluoromethyl)phenyl]methoxy]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-tert-butylphenyl)-6-[[2-(trifluoromethyl)phenyl]methoxy]pyrimidine-2,4-diamine
PubChem CID11212205
Molecular FormulaC22H23F3N4O
Molecular Weight416.45 g/mol
Exact Mass416.18
IUPAC Name4-N-(4-tert-butylphenyl)-6-[[2-(trifluoromethyl)phenyl]methoxy]pyrimidine-2,4-diamine
SMILESCC(C)(C)c1ccc(Nc2cc(OCc3ccccc3C(F)(F)F)nc(N)n2)cc1
InChIInChI=1S/C22H23F3N4O/c1-21(2,3)15-8-10-16(11-9-15)27-18-12-19(29-20(26)28-18)30-13-14-6-4-5-7-17(14)22(23,24)25/h4-12H,13H2,1-3H3,(H3,26,27,28,29)
InChIKeyYASMKJFFKMIEIN-UHFFFAOYSA-N
XLogP5.70
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.45
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-(4-tert-butylphenyl)-6-[[2-(trifluoromethyl)phenyl]methoxy]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4-tert-butylphenyl)-6-[[2-(trifluoromethyl)phenyl]methoxy]pyrimidine-2,4-diamine (CID 11212205) is 4-N-(4-tert-butylphenyl)-6-[[2-(trifluoromethyl)phenyl]methoxy]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4-tert-butylphenyl)-6-[[2-(trifluoromethyl)phenyl]methoxy]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4-tert-butylphenyl)-6-[[2-(trifluoromethyl)phenyl]methoxy]pyrimidine-2,4-diamine is CC(C)(C)c1ccc(Nc2cc(OCc3ccccc3C(F)(F)F)nc(N)n2)cc1.
What is the InChIKey of 4-N-(4-tert-butylphenyl)-6-[[2-(trifluoromethyl)phenyl]methoxy]pyrimidine-2,4-diamine?
The InChIKey is YASMKJFFKMIEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O/c1-21(2,3)15-8-10-16(11-9-15)27-18-12-19(29-20(26)28-18)30-13-14-6-4-5-7-17(14)22(23,24)25/h4-12H,13H2,1-3H3,(H3,26,27,28,29).
What are the key properties of 4-N-(4-tert-butylphenyl)-6-[[2-(trifluoromethyl)phenyl]methoxy]pyrimidine-2,4-diamine?
4-N-(4-tert-butylphenyl)-6-[[2-(trifluoromethyl)phenyl]methoxy]pyrimidine-2,4-diamine has a molecular weight of 416.45 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-tert-butylphenyl)-6-[[2-(trifluoromethyl)phenyl]methoxy]pyrimidine-2,4-diamine is sourced from PubChem (CID 11212205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).