2,5,6-trimethyl-4-[2-(trifluoromethyl)phenyl]-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidine

C25H24F3N3 — CID 18691298

IUPAC2,5,6-trimethyl-4-[2-(trifluoromethyl)phenyl]-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidine
SMILESCc1cc(C)c(-n2c(C)c(C)c3c(-c4ccccc4C(F)(F)F)nc(C)nc32)c(C)c1
InChIInChI=1S/C25H24F3N3/c1-13-11-14(2)23(15(3)12-13)31-17(5)16(4)21-22(29-18(6)30-24(21)31)19-9-7-8-10-20(19)25(26,27)28/h7-12H,1-6H3
InChIKeyMAZMGXJNKUIQIQ-UHFFFAOYSA-N
MW423.48 g/mol
LogP6.96
Rot. Bonds2

About 2,5,6-trimethyl-4-[2-(trifluoromethyl)phenyl]-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidine

2,5,6-trimethyl-4-[2-(trifluoromethyl)phenyl]-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidine (PubChem CID 18691298) has the molecular formula C25H24F3N3 and a molecular weight of 423.48 g/mol. Its IUPAC name is 2,5,6-trimethyl-4-[2-(trifluoromethyl)phenyl]-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2,5,6-trimethyl-4-[2-(trifluoromethyl)phenyl]-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidine
PubChem CID18691298
Molecular FormulaC25H24F3N3
Molecular Weight423.48 g/mol
Exact Mass423.19
IUPAC Name2,5,6-trimethyl-4-[2-(trifluoromethyl)phenyl]-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidine
SMILESCc1cc(C)c(-n2c(C)c(C)c3c(-c4ccccc4C(F)(F)F)nc(C)nc32)c(C)c1
InChIInChI=1S/C25H24F3N3/c1-13-11-14(2)23(15(3)12-13)31-17(5)16(4)21-22(29-18(6)30-24(21)31)19-9-7-8-10-20(19)25(26,27)28/h7-12H,1-6H3
InChIKeyMAZMGXJNKUIQIQ-UHFFFAOYSA-N
XLogP6.96
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.48
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5,6-trimethyl-4-[2-(trifluoromethyl)phenyl]-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 2,5,6-trimethyl-4-[2-(trifluoromethyl)phenyl]-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidine (CID 18691298) is 2,5,6-trimethyl-4-[2-(trifluoromethyl)phenyl]-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 2,5,6-trimethyl-4-[2-(trifluoromethyl)phenyl]-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 2,5,6-trimethyl-4-[2-(trifluoromethyl)phenyl]-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidine is Cc1cc(C)c(-n2c(C)c(C)c3c(-c4ccccc4C(F)(F)F)nc(C)nc32)c(C)c1.
What is the InChIKey of 2,5,6-trimethyl-4-[2-(trifluoromethyl)phenyl]-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidine?
The InChIKey is MAZMGXJNKUIQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3/c1-13-11-14(2)23(15(3)12-13)31-17(5)16(4)21-22(29-18(6)30-24(21)31)19-9-7-8-10-20(19)25(26,27)28/h7-12H,1-6H3.
What are the key properties of 2,5,6-trimethyl-4-[2-(trifluoromethyl)phenyl]-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidine?
2,5,6-trimethyl-4-[2-(trifluoromethyl)phenyl]-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidine has a molecular weight of 423.48 g/mol, XLogP of 6.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,6-trimethyl-4-[2-(trifluoromethyl)phenyl]-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 18691298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).