4-(4-chlorophenyl)-2-(2-pyridin-3-yl-4-pyridinyl)-6-(trifluoromethyl)pyrimidine

C21H12ClF3N4 — CID 68692507

IUPAC4-(4-chlorophenyl)-2-(2-pyridin-3-yl-4-pyridinyl)-6-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1cc(-c2ccc(Cl)cc2)nc(-c2ccnc(-c3cccnc3)c2)n1
InChIInChI=1S/C21H12ClF3N4/c22-16-5-3-13(4-6-16)18-11-19(21(23,24)25)29-20(28-18)14-7-9-27-17(10-14)15-2-1-8-26-12-15/h1-12H
InChIKeyUPGJBQUNWWTYCH-UHFFFAOYSA-N
MW412.80 g/mol
LogP5.94
Rot. Bonds3

About 4-(4-chlorophenyl)-2-(2-pyridin-3-yl-4-pyridinyl)-6-(trifluoromethyl)pyrimidine

4-(4-chlorophenyl)-2-(2-pyridin-3-yl-4-pyridinyl)-6-(trifluoromethyl)pyrimidine (PubChem CID 68692507) has the molecular formula C21H12ClF3N4 and a molecular weight of 412.80 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(2-pyridin-3-yl-4-pyridinyl)-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-(2-pyridin-3-yl-4-pyridinyl)-6-(trifluoromethyl)pyrimidine
PubChem CID68692507
Molecular FormulaC21H12ClF3N4
Molecular Weight412.80 g/mol
Exact Mass412.07
IUPAC Name4-(4-chlorophenyl)-2-(2-pyridin-3-yl-4-pyridinyl)-6-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1cc(-c2ccc(Cl)cc2)nc(-c2ccnc(-c3cccnc3)c2)n1
InChIInChI=1S/C21H12ClF3N4/c22-16-5-3-13(4-6-16)18-11-19(21(23,24)25)29-20(28-18)14-7-9-27-17(10-14)15-2-1-8-26-12-15/h1-12H
InChIKeyUPGJBQUNWWTYCH-UHFFFAOYSA-N
XLogP5.94
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.80
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-(2-pyridin-3-yl-4-pyridinyl)-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-(4-chlorophenyl)-2-(2-pyridin-3-yl-4-pyridinyl)-6-(trifluoromethyl)pyrimidine (CID 68692507) is 4-(4-chlorophenyl)-2-(2-pyridin-3-yl-4-pyridinyl)-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-(4-chlorophenyl)-2-(2-pyridin-3-yl-4-pyridinyl)-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-(4-chlorophenyl)-2-(2-pyridin-3-yl-4-pyridinyl)-6-(trifluoromethyl)pyrimidine is FC(F)(F)c1cc(-c2ccc(Cl)cc2)nc(-c2ccnc(-c3cccnc3)c2)n1.
What is the InChIKey of 4-(4-chlorophenyl)-2-(2-pyridin-3-yl-4-pyridinyl)-6-(trifluoromethyl)pyrimidine?
The InChIKey is UPGJBQUNWWTYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF3N4/c22-16-5-3-13(4-6-16)18-11-19(21(23,24)25)29-20(28-18)14-7-9-27-17(10-14)15-2-1-8-26-12-15/h1-12H.
What are the key properties of 4-(4-chlorophenyl)-2-(2-pyridin-3-yl-4-pyridinyl)-6-(trifluoromethyl)pyrimidine?
4-(4-chlorophenyl)-2-(2-pyridin-3-yl-4-pyridinyl)-6-(trifluoromethyl)pyrimidine has a molecular weight of 412.80 g/mol, XLogP of 5.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-(2-pyridin-3-yl-4-pyridinyl)-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 68692507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).