2-[3-(2-chloro-4-methylphenyl)phenyl]-4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidine

C24H17ClF3N3 — CID 130288880

IUPAC2-[3-(2-chloro-4-methylphenyl)phenyl]-4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidine
SMILESCc1ccc(-c2cccc(-c3nc(-c4ccc(C)nc4)cc(C(F)(F)F)n3)c2)c(Cl)c1
InChIInChI=1S/C24H17ClF3N3/c1-14-6-9-19(20(25)10-14)16-4-3-5-17(11-16)23-30-21(12-22(31-23)24(26,27)28)18-8-7-15(2)29-13-18/h3-13H,1-2H3
InChIKeyZYYPSOOQGKWQGU-UHFFFAOYSA-N
MW439.87 g/mol
LogP7.16
Rot. Bonds3

About 2-[3-(2-chloro-4-methylphenyl)phenyl]-4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidine

2-[3-(2-chloro-4-methylphenyl)phenyl]-4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidine (PubChem CID 130288880) has the molecular formula C24H17ClF3N3 and a molecular weight of 439.87 g/mol. Its IUPAC name is 2-[3-(2-chloro-4-methylphenyl)phenyl]-4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[3-(2-chloro-4-methylphenyl)phenyl]-4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidine
PubChem CID130288880
Molecular FormulaC24H17ClF3N3
Molecular Weight439.87 g/mol
Exact Mass439.11
IUPAC Name2-[3-(2-chloro-4-methylphenyl)phenyl]-4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidine
SMILESCc1ccc(-c2cccc(-c3nc(-c4ccc(C)nc4)cc(C(F)(F)F)n3)c2)c(Cl)c1
InChIInChI=1S/C24H17ClF3N3/c1-14-6-9-19(20(25)10-14)16-4-3-5-17(11-16)23-30-21(12-22(31-23)24(26,27)28)18-8-7-15(2)29-13-18/h3-13H,1-2H3
InChIKeyZYYPSOOQGKWQGU-UHFFFAOYSA-N
XLogP7.16
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.87
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chloro-4-methylphenyl)phenyl]-4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[3-(2-chloro-4-methylphenyl)phenyl]-4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidine (CID 130288880) is 2-[3-(2-chloro-4-methylphenyl)phenyl]-4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[3-(2-chloro-4-methylphenyl)phenyl]-4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[3-(2-chloro-4-methylphenyl)phenyl]-4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidine is Cc1ccc(-c2cccc(-c3nc(-c4ccc(C)nc4)cc(C(F)(F)F)n3)c2)c(Cl)c1.
What is the InChIKey of 2-[3-(2-chloro-4-methylphenyl)phenyl]-4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidine?
The InChIKey is ZYYPSOOQGKWQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3N3/c1-14-6-9-19(20(25)10-14)16-4-3-5-17(11-16)23-30-21(12-22(31-23)24(26,27)28)18-8-7-15(2)29-13-18/h3-13H,1-2H3.
What are the key properties of 2-[3-(2-chloro-4-methylphenyl)phenyl]-4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidine?
2-[3-(2-chloro-4-methylphenyl)phenyl]-4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidine has a molecular weight of 439.87 g/mol, XLogP of 7.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chloro-4-methylphenyl)phenyl]-4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 130288880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).