6-N-[4-(trifluoromethoxy)phenyl]-4-N-[1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]pyrimidine-4,6-diamine

C21H14F6N6O — CID 42635814

IUPAC6-N-[4-(trifluoromethoxy)phenyl]-4-N-[1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]pyrimidine-4,6-diamine
SMILESFC(F)(F)Oc1ccc(Nc2cc(Nc3nccn3-c3cccc(C(F)(F)F)c3)ncn2)cc1
InChIInChI=1S/C21H14F6N6O/c22-20(23,24)13-2-1-3-15(10-13)33-9-8-28-19(33)32-18-11-17(29-12-30-18)31-14-4-6-16(7-5-14)34-21(25,26)27/h1-12H,(H2,28,29,30,31,32)
InChIKeyMIDKDZLJKGQWLJ-UHFFFAOYSA-N
MW480.37 g/mol
LogP6.07
Rot. Bonds6

About 6-N-[4-(trifluoromethoxy)phenyl]-4-N-[1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]pyrimidine-4,6-diamine

6-N-[4-(trifluoromethoxy)phenyl]-4-N-[1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]pyrimidine-4,6-diamine (PubChem CID 42635814) has the molecular formula C21H14F6N6O and a molecular weight of 480.37 g/mol. Its IUPAC name is 6-N-[4-(trifluoromethoxy)phenyl]-4-N-[1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-[4-(trifluoromethoxy)phenyl]-4-N-[1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]pyrimidine-4,6-diamine
PubChem CID42635814
Molecular FormulaC21H14F6N6O
Molecular Weight480.37 g/mol
Exact Mass480.11
IUPAC Name6-N-[4-(trifluoromethoxy)phenyl]-4-N-[1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]pyrimidine-4,6-diamine
SMILESFC(F)(F)Oc1ccc(Nc2cc(Nc3nccn3-c3cccc(C(F)(F)F)c3)ncn2)cc1
InChIInChI=1S/C21H14F6N6O/c22-20(23,24)13-2-1-3-15(10-13)33-9-8-28-19(33)32-18-11-17(29-12-30-18)31-14-4-6-16(7-5-14)34-21(25,26)27/h1-12H,(H2,28,29,30,31,32)
InChIKeyMIDKDZLJKGQWLJ-UHFFFAOYSA-N
XLogP6.07
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.37
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-N-[4-(trifluoromethoxy)phenyl]-4-N-[1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-[4-(trifluoromethoxy)phenyl]-4-N-[1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]pyrimidine-4,6-diamine (CID 42635814) is 6-N-[4-(trifluoromethoxy)phenyl]-4-N-[1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-[4-(trifluoromethoxy)phenyl]-4-N-[1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-[4-(trifluoromethoxy)phenyl]-4-N-[1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]pyrimidine-4,6-diamine is FC(F)(F)Oc1ccc(Nc2cc(Nc3nccn3-c3cccc(C(F)(F)F)c3)ncn2)cc1.
What is the InChIKey of 6-N-[4-(trifluoromethoxy)phenyl]-4-N-[1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]pyrimidine-4,6-diamine?
The InChIKey is MIDKDZLJKGQWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F6N6O/c22-20(23,24)13-2-1-3-15(10-13)33-9-8-28-19(33)32-18-11-17(29-12-30-18)31-14-4-6-16(7-5-14)34-21(25,26)27/h1-12H,(H2,28,29,30,31,32).
What are the key properties of 6-N-[4-(trifluoromethoxy)phenyl]-4-N-[1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]pyrimidine-4,6-diamine?
6-N-[4-(trifluoromethoxy)phenyl]-4-N-[1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]pyrimidine-4,6-diamine has a molecular weight of 480.37 g/mol, XLogP of 6.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[4-(trifluoromethoxy)phenyl]-4-N-[1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]pyrimidine-4,6-diamine is sourced from PubChem (CID 42635814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).