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

C23H20F6N2O — CID 122475948

IUPAC4-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(phenylmethoxymethyl)pyrimidine
SMILESCc1nc(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(COCc2ccccc2)n1
InChIInChI=1S/C23H20F6N2O/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/h2-6,9-12H,7-8,13-14H2,1H3
InChIKeyOLTXJVDFYVSFFW-UHFFFAOYSA-N
MW454.41 g/mol
LogP6.32
Rot. Bonds7

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

4-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(phenylmethoxymethyl)pyrimidine (PubChem CID 122475948) has the molecular formula C23H20F6N2O and a molecular weight of 454.41 g/mol. Its IUPAC name is 4-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(phenylmethoxymethyl)pyrimidine.

Molecular Properties

Compound Name4-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(phenylmethoxymethyl)pyrimidine
PubChem CID122475948
Molecular FormulaC23H20F6N2O
Molecular Weight454.41 g/mol
Exact Mass454.15
IUPAC Name4-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(phenylmethoxymethyl)pyrimidine
SMILESCc1nc(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(COCc2ccccc2)n1
InChIInChI=1S/C23H20F6N2O/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/h2-6,9-12H,7-8,13-14H2,1H3
InChIKeyOLTXJVDFYVSFFW-UHFFFAOYSA-N
XLogP6.32
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.41
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(phenylmethoxymethyl)pyrimidine?
The IUPAC name of 4-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(phenylmethoxymethyl)pyrimidine (CID 122475948) is 4-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(phenylmethoxymethyl)pyrimidine.
What is the SMILES notation for 4-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(phenylmethoxymethyl)pyrimidine?
The canonical SMILES for 4-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(phenylmethoxymethyl)pyrimidine is Cc1nc(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(COCc2ccccc2)n1.
What is the InChIKey of 4-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(phenylmethoxymethyl)pyrimidine?
The InChIKey is OLTXJVDFYVSFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F6N2O/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/h2-6,9-12H,7-8,13-14H2,1H3.
What are the key properties of 4-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(phenylmethoxymethyl)pyrimidine?
4-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(phenylmethoxymethyl)pyrimidine has a molecular weight of 454.41 g/mol, XLogP of 6.32, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(phenylmethoxymethyl)pyrimidine is sourced from PubChem (CID 122475948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).