2-[3-ethoxy-4-(trifluoromethyl)phenyl]-8-(2-methyl-4-pyridinyl)-4-(trifluoromethyl)imidazo[1,5-a]pyrimidine

C22H16F6N4O — CID 87312015

IUPAC2-[3-ethoxy-4-(trifluoromethyl)phenyl]-8-(2-methyl-4-pyridinyl)-4-(trifluoromethyl)imidazo[1,5-a]pyrimidine
SMILESCCOc1cc(-c2cc(C(F)(F)F)n3cnc(-c4ccnc(C)c4)c3n2)ccc1C(F)(F)F
InChIInChI=1S/C22H16F6N4O/c1-3-33-17-9-13(4-5-15(17)21(23,24)25)16-10-18(22(26,27)28)32-11-30-19(20(32)31-16)14-6-7-29-12(2)8-14/h4-11H,3H2,1-2H3
InChIKeyYMIKWDKWKAYJDU-UHFFFAOYSA-N
MW466.39 g/mol
LogP6.20
Rot. Bonds4

About 2-[3-ethoxy-4-(trifluoromethyl)phenyl]-8-(2-methyl-4-pyridinyl)-4-(trifluoromethyl)imidazo[1,5-a]pyrimidine

2-[3-ethoxy-4-(trifluoromethyl)phenyl]-8-(2-methyl-4-pyridinyl)-4-(trifluoromethyl)imidazo[1,5-a]pyrimidine (PubChem CID 87312015) has the molecular formula C22H16F6N4O and a molecular weight of 466.39 g/mol. Its IUPAC name is 2-[3-ethoxy-4-(trifluoromethyl)phenyl]-8-(2-methyl-4-pyridinyl)-4-(trifluoromethyl)imidazo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-[3-ethoxy-4-(trifluoromethyl)phenyl]-8-(2-methyl-4-pyridinyl)-4-(trifluoromethyl)imidazo[1,5-a]pyrimidine
PubChem CID87312015
Molecular FormulaC22H16F6N4O
Molecular Weight466.39 g/mol
Exact Mass466.12
IUPAC Name2-[3-ethoxy-4-(trifluoromethyl)phenyl]-8-(2-methyl-4-pyridinyl)-4-(trifluoromethyl)imidazo[1,5-a]pyrimidine
SMILESCCOc1cc(-c2cc(C(F)(F)F)n3cnc(-c4ccnc(C)c4)c3n2)ccc1C(F)(F)F
InChIInChI=1S/C22H16F6N4O/c1-3-33-17-9-13(4-5-15(17)21(23,24)25)16-10-18(22(26,27)28)32-11-30-19(20(32)31-16)14-6-7-29-12(2)8-14/h4-11H,3H2,1-2H3
InChIKeyYMIKWDKWKAYJDU-UHFFFAOYSA-N
XLogP6.20
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.39
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethoxy-4-(trifluoromethyl)phenyl]-8-(2-methyl-4-pyridinyl)-4-(trifluoromethyl)imidazo[1,5-a]pyrimidine?
The IUPAC name of 2-[3-ethoxy-4-(trifluoromethyl)phenyl]-8-(2-methyl-4-pyridinyl)-4-(trifluoromethyl)imidazo[1,5-a]pyrimidine (CID 87312015) is 2-[3-ethoxy-4-(trifluoromethyl)phenyl]-8-(2-methyl-4-pyridinyl)-4-(trifluoromethyl)imidazo[1,5-a]pyrimidine.
What is the SMILES notation for 2-[3-ethoxy-4-(trifluoromethyl)phenyl]-8-(2-methyl-4-pyridinyl)-4-(trifluoromethyl)imidazo[1,5-a]pyrimidine?
The canonical SMILES for 2-[3-ethoxy-4-(trifluoromethyl)phenyl]-8-(2-methyl-4-pyridinyl)-4-(trifluoromethyl)imidazo[1,5-a]pyrimidine is CCOc1cc(-c2cc(C(F)(F)F)n3cnc(-c4ccnc(C)c4)c3n2)ccc1C(F)(F)F.
What is the InChIKey of 2-[3-ethoxy-4-(trifluoromethyl)phenyl]-8-(2-methyl-4-pyridinyl)-4-(trifluoromethyl)imidazo[1,5-a]pyrimidine?
The InChIKey is YMIKWDKWKAYJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F6N4O/c1-3-33-17-9-13(4-5-15(17)21(23,24)25)16-10-18(22(26,27)28)32-11-30-19(20(32)31-16)14-6-7-29-12(2)8-14/h4-11H,3H2,1-2H3.
What are the key properties of 2-[3-ethoxy-4-(trifluoromethyl)phenyl]-8-(2-methyl-4-pyridinyl)-4-(trifluoromethyl)imidazo[1,5-a]pyrimidine?
2-[3-ethoxy-4-(trifluoromethyl)phenyl]-8-(2-methyl-4-pyridinyl)-4-(trifluoromethyl)imidazo[1,5-a]pyrimidine has a molecular weight of 466.39 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethoxy-4-(trifluoromethyl)phenyl]-8-(2-methyl-4-pyridinyl)-4-(trifluoromethyl)imidazo[1,5-a]pyrimidine is sourced from PubChem (CID 87312015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).