4-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-2-methyl-6-(phenylmethoxymethyl)pyrimidine

C23H18F6N2O — CID 122475760

IUPAC4-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-2-methyl-6-(phenylmethoxymethyl)pyrimidine
SMILESCc1nc(/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(COCc2ccccc2)n1
InChIInChI=1S/C23H18F6N2O/c1-15-30-20(12-21(31-15)14-32-13-16-5-3-2-4-6-16)8-7-17-9-18(22(24,25)26)11-19(10-17)23(27,28)29/h2-12H,13-14H2,1H3/b8-7+
InChIKeyVOHVAMCHQVMFFQ-BQYQJAHWSA-N
MW452.40 g/mol
LogP6.71
Rot. Bonds6

About 4-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-2-methyl-6-(phenylmethoxymethyl)pyrimidine

4-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-2-methyl-6-(phenylmethoxymethyl)pyrimidine (PubChem CID 122475760) has the molecular formula C23H18F6N2O and a molecular weight of 452.40 g/mol. Its IUPAC name is 4-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-2-methyl-6-(phenylmethoxymethyl)pyrimidine.

Molecular Properties

Compound Name4-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-2-methyl-6-(phenylmethoxymethyl)pyrimidine
PubChem CID122475760
Molecular FormulaC23H18F6N2O
Molecular Weight452.40 g/mol
Exact Mass452.13
IUPAC Name4-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-2-methyl-6-(phenylmethoxymethyl)pyrimidine
SMILESCc1nc(/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(COCc2ccccc2)n1
InChIInChI=1S/C23H18F6N2O/c1-15-30-20(12-21(31-15)14-32-13-16-5-3-2-4-6-16)8-7-17-9-18(22(24,25)26)11-19(10-17)23(27,28)29/h2-12H,13-14H2,1H3/b8-7+
InChIKeyVOHVAMCHQVMFFQ-BQYQJAHWSA-N
XLogP6.71
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.40
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-2-methyl-6-(phenylmethoxymethyl)pyrimidine?
The IUPAC name of 4-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-2-methyl-6-(phenylmethoxymethyl)pyrimidine (CID 122475760) is 4-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-2-methyl-6-(phenylmethoxymethyl)pyrimidine.
What is the SMILES notation for 4-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-2-methyl-6-(phenylmethoxymethyl)pyrimidine?
The canonical SMILES for 4-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-2-methyl-6-(phenylmethoxymethyl)pyrimidine is Cc1nc(/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(COCc2ccccc2)n1.
What is the InChIKey of 4-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-2-methyl-6-(phenylmethoxymethyl)pyrimidine?
The InChIKey is VOHVAMCHQVMFFQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C23H18F6N2O/c1-15-30-20(12-21(31-15)14-32-13-16-5-3-2-4-6-16)8-7-17-9-18(22(24,25)26)11-19(10-17)23(27,28)29/h2-12H,13-14H2,1H3/b8-7+.
What are the key properties of 4-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-2-methyl-6-(phenylmethoxymethyl)pyrimidine?
4-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-2-methyl-6-(phenylmethoxymethyl)pyrimidine has a molecular weight of 452.40 g/mol, XLogP of 6.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-2-methyl-6-(phenylmethoxymethyl)pyrimidine is sourced from PubChem (CID 122475760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).