4-chloro-2-(2-phenylethyl)-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidine

C24H17ClF3N3 — CID 22346623

IUPAC4-chloro-2-(2-phenylethyl)-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidine
SMILESFC(F)(F)c1cccc(-c2c(Cl)nc(CCc3ccccc3)nc2-c2ccncc2)c1
InChIInChI=1S/C24H17ClF3N3/c25-23-21(18-7-4-8-19(15-18)24(26,27)28)22(17-11-13-29-14-12-17)30-20(31-23)10-9-16-5-2-1-3-6-16/h1-8,11-15H,9-10H2
InChIKeyGMSLQTSOXYKQTO-UHFFFAOYSA-N
MW439.87 g/mol
LogP6.66
Rot. Bonds5

About 4-chloro-2-(2-phenylethyl)-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidine

4-chloro-2-(2-phenylethyl)-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidine (PubChem CID 22346623) has the molecular formula C24H17ClF3N3 and a molecular weight of 439.87 g/mol. Its IUPAC name is 4-chloro-2-(2-phenylethyl)-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-(2-phenylethyl)-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidine
PubChem CID22346623
Molecular FormulaC24H17ClF3N3
Molecular Weight439.87 g/mol
Exact Mass439.11
IUPAC Name4-chloro-2-(2-phenylethyl)-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidine
SMILESFC(F)(F)c1cccc(-c2c(Cl)nc(CCc3ccccc3)nc2-c2ccncc2)c1
InChIInChI=1S/C24H17ClF3N3/c25-23-21(18-7-4-8-19(15-18)24(26,27)28)22(17-11-13-29-14-12-17)30-20(31-23)10-9-16-5-2-1-3-6-16/h1-8,11-15H,9-10H2
InChIKeyGMSLQTSOXYKQTO-UHFFFAOYSA-N
XLogP6.66
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.87
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-phenylethyl)-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidine?
The IUPAC name of 4-chloro-2-(2-phenylethyl)-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidine (CID 22346623) is 4-chloro-2-(2-phenylethyl)-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidine.
What is the SMILES notation for 4-chloro-2-(2-phenylethyl)-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidine?
The canonical SMILES for 4-chloro-2-(2-phenylethyl)-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidine is FC(F)(F)c1cccc(-c2c(Cl)nc(CCc3ccccc3)nc2-c2ccncc2)c1.
What is the InChIKey of 4-chloro-2-(2-phenylethyl)-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidine?
The InChIKey is GMSLQTSOXYKQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3N3/c25-23-21(18-7-4-8-19(15-18)24(26,27)28)22(17-11-13-29-14-12-17)30-20(31-23)10-9-16-5-2-1-3-6-16/h1-8,11-15H,9-10H2.
What are the key properties of 4-chloro-2-(2-phenylethyl)-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidine?
4-chloro-2-(2-phenylethyl)-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidine has a molecular weight of 439.87 g/mol, XLogP of 6.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-phenylethyl)-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidine is sourced from PubChem (CID 22346623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).