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

C17H11ClF3N3 — CID 15729711

IUPAC4-chloro-2-[6-(2-methylphenyl)-2-pyridinyl]-6-(trifluoromethyl)pyrimidine
SMILESCc1ccccc1-c1cccc(-c2nc(Cl)cc(C(F)(F)F)n2)n1
InChIInChI=1S/C17H11ClF3N3/c1-10-5-2-3-6-11(10)12-7-4-8-13(22-12)16-23-14(17(19,20)21)9-15(18)24-16/h2-9H,1H3
InChIKeyDAMNBTPIOPEIBR-UHFFFAOYSA-N
MW349.74 g/mol
LogP5.19
Rot. Bonds2

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

4-chloro-2-[6-(2-methylphenyl)-2-pyridinyl]-6-(trifluoromethyl)pyrimidine (PubChem CID 15729711) has the molecular formula C17H11ClF3N3 and a molecular weight of 349.74 g/mol. Its IUPAC name is 4-chloro-2-[6-(2-methylphenyl)-2-pyridinyl]-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-chloro-2-[6-(2-methylphenyl)-2-pyridinyl]-6-(trifluoromethyl)pyrimidine
PubChem CID15729711
Molecular FormulaC17H11ClF3N3
Molecular Weight349.74 g/mol
Exact Mass349.06
IUPAC Name4-chloro-2-[6-(2-methylphenyl)-2-pyridinyl]-6-(trifluoromethyl)pyrimidine
SMILESCc1ccccc1-c1cccc(-c2nc(Cl)cc(C(F)(F)F)n2)n1
InChIInChI=1S/C17H11ClF3N3/c1-10-5-2-3-6-11(10)12-7-4-8-13(22-12)16-23-14(17(19,20)21)9-15(18)24-16/h2-9H,1H3
InChIKeyDAMNBTPIOPEIBR-UHFFFAOYSA-N
XLogP5.19
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.74
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[6-(2-methylphenyl)-2-pyridinyl]-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-chloro-2-[6-(2-methylphenyl)-2-pyridinyl]-6-(trifluoromethyl)pyrimidine (CID 15729711) is 4-chloro-2-[6-(2-methylphenyl)-2-pyridinyl]-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-chloro-2-[6-(2-methylphenyl)-2-pyridinyl]-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-chloro-2-[6-(2-methylphenyl)-2-pyridinyl]-6-(trifluoromethyl)pyrimidine is Cc1ccccc1-c1cccc(-c2nc(Cl)cc(C(F)(F)F)n2)n1.
What is the InChIKey of 4-chloro-2-[6-(2-methylphenyl)-2-pyridinyl]-6-(trifluoromethyl)pyrimidine?
The InChIKey is DAMNBTPIOPEIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3N3/c1-10-5-2-3-6-11(10)12-7-4-8-13(22-12)16-23-14(17(19,20)21)9-15(18)24-16/h2-9H,1H3.
What are the key properties of 4-chloro-2-[6-(2-methylphenyl)-2-pyridinyl]-6-(trifluoromethyl)pyrimidine?
4-chloro-2-[6-(2-methylphenyl)-2-pyridinyl]-6-(trifluoromethyl)pyrimidine has a molecular weight of 349.74 g/mol, XLogP of 5.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[6-(2-methylphenyl)-2-pyridinyl]-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 15729711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).