4-(4-chloro-3-methylphenyl)-2-(2-chloro-4-pyridinyl)-6-(trifluoromethyl)pyrimidine

C17H10Cl2F3N3 — CID 57468760

IUPAC4-(4-chloro-3-methylphenyl)-2-(2-chloro-4-pyridinyl)-6-(trifluoromethyl)pyrimidine
SMILESCc1cc(-c2cc(C(F)(F)F)nc(-c3ccnc(Cl)c3)n2)ccc1Cl
InChIInChI=1S/C17H10Cl2F3N3/c1-9-6-10(2-3-12(9)18)13-8-14(17(20,21)22)25-16(24-13)11-4-5-23-15(19)7-11/h2-8H,1H3
InChIKeyWFEWXTRPVDOEQE-UHFFFAOYSA-N
MW384.19 g/mol
LogP5.84
Rot. Bonds2

About 4-(4-chloro-3-methylphenyl)-2-(2-chloro-4-pyridinyl)-6-(trifluoromethyl)pyrimidine

4-(4-chloro-3-methylphenyl)-2-(2-chloro-4-pyridinyl)-6-(trifluoromethyl)pyrimidine (PubChem CID 57468760) has the molecular formula C17H10Cl2F3N3 and a molecular weight of 384.19 g/mol. Its IUPAC name is 4-(4-chloro-3-methylphenyl)-2-(2-chloro-4-pyridinyl)-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-(4-chloro-3-methylphenyl)-2-(2-chloro-4-pyridinyl)-6-(trifluoromethyl)pyrimidine
PubChem CID57468760
Molecular FormulaC17H10Cl2F3N3
Molecular Weight384.19 g/mol
Exact Mass383.02
IUPAC Name4-(4-chloro-3-methylphenyl)-2-(2-chloro-4-pyridinyl)-6-(trifluoromethyl)pyrimidine
SMILESCc1cc(-c2cc(C(F)(F)F)nc(-c3ccnc(Cl)c3)n2)ccc1Cl
InChIInChI=1S/C17H10Cl2F3N3/c1-9-6-10(2-3-12(9)18)13-8-14(17(20,21)22)25-16(24-13)11-4-5-23-15(19)7-11/h2-8H,1H3
InChIKeyWFEWXTRPVDOEQE-UHFFFAOYSA-N
XLogP5.84
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.19
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-methylphenyl)-2-(2-chloro-4-pyridinyl)-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-(4-chloro-3-methylphenyl)-2-(2-chloro-4-pyridinyl)-6-(trifluoromethyl)pyrimidine (CID 57468760) is 4-(4-chloro-3-methylphenyl)-2-(2-chloro-4-pyridinyl)-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-(4-chloro-3-methylphenyl)-2-(2-chloro-4-pyridinyl)-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-(4-chloro-3-methylphenyl)-2-(2-chloro-4-pyridinyl)-6-(trifluoromethyl)pyrimidine is Cc1cc(-c2cc(C(F)(F)F)nc(-c3ccnc(Cl)c3)n2)ccc1Cl.
What is the InChIKey of 4-(4-chloro-3-methylphenyl)-2-(2-chloro-4-pyridinyl)-6-(trifluoromethyl)pyrimidine?
The InChIKey is WFEWXTRPVDOEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2F3N3/c1-9-6-10(2-3-12(9)18)13-8-14(17(20,21)22)25-16(24-13)11-4-5-23-15(19)7-11/h2-8H,1H3.
What are the key properties of 4-(4-chloro-3-methylphenyl)-2-(2-chloro-4-pyridinyl)-6-(trifluoromethyl)pyrimidine?
4-(4-chloro-3-methylphenyl)-2-(2-chloro-4-pyridinyl)-6-(trifluoromethyl)pyrimidine has a molecular weight of 384.19 g/mol, XLogP of 5.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-methylphenyl)-2-(2-chloro-4-pyridinyl)-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 57468760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).