4-chloro-6-(4-methylphenyl)sulfanyl-2-pyridin-4-yl-5-(trifluoromethyl)pyrimidine

C17H11ClF3N3S — CID 162358645

IUPAC4-chloro-6-(4-methylphenyl)sulfanyl-2-pyridin-4-yl-5-(trifluoromethyl)pyrimidine
SMILESCc1ccc(Sc2nc(-c3ccncc3)nc(Cl)c2C(F)(F)F)cc1
InChIInChI=1S/C17H11ClF3N3S/c1-10-2-4-12(5-3-10)25-16-13(17(19,20)21)14(18)23-15(24-16)11-6-8-22-9-7-11/h2-9H,1H3
InChIKeyPIQVKTWFBNWKIU-UHFFFAOYSA-N
MW381.81 g/mol
LogP5.67
Rot. Bonds3

About 4-chloro-6-(4-methylphenyl)sulfanyl-2-pyridin-4-yl-5-(trifluoromethyl)pyrimidine

4-chloro-6-(4-methylphenyl)sulfanyl-2-pyridin-4-yl-5-(trifluoromethyl)pyrimidine (PubChem CID 162358645) has the molecular formula C17H11ClF3N3S and a molecular weight of 381.81 g/mol. Its IUPAC name is 4-chloro-6-(4-methylphenyl)sulfanyl-2-pyridin-4-yl-5-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-chloro-6-(4-methylphenyl)sulfanyl-2-pyridin-4-yl-5-(trifluoromethyl)pyrimidine
PubChem CID162358645
Molecular FormulaC17H11ClF3N3S
Molecular Weight381.81 g/mol
Exact Mass381.03
IUPAC Name4-chloro-6-(4-methylphenyl)sulfanyl-2-pyridin-4-yl-5-(trifluoromethyl)pyrimidine
SMILESCc1ccc(Sc2nc(-c3ccncc3)nc(Cl)c2C(F)(F)F)cc1
InChIInChI=1S/C17H11ClF3N3S/c1-10-2-4-12(5-3-10)25-16-13(17(19,20)21)14(18)23-15(24-16)11-6-8-22-9-7-11/h2-9H,1H3
InChIKeyPIQVKTWFBNWKIU-UHFFFAOYSA-N
XLogP5.67
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.81
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(4-methylphenyl)sulfanyl-2-pyridin-4-yl-5-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-chloro-6-(4-methylphenyl)sulfanyl-2-pyridin-4-yl-5-(trifluoromethyl)pyrimidine (CID 162358645) is 4-chloro-6-(4-methylphenyl)sulfanyl-2-pyridin-4-yl-5-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-chloro-6-(4-methylphenyl)sulfanyl-2-pyridin-4-yl-5-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-chloro-6-(4-methylphenyl)sulfanyl-2-pyridin-4-yl-5-(trifluoromethyl)pyrimidine is Cc1ccc(Sc2nc(-c3ccncc3)nc(Cl)c2C(F)(F)F)cc1.
What is the InChIKey of 4-chloro-6-(4-methylphenyl)sulfanyl-2-pyridin-4-yl-5-(trifluoromethyl)pyrimidine?
The InChIKey is PIQVKTWFBNWKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3N3S/c1-10-2-4-12(5-3-10)25-16-13(17(19,20)21)14(18)23-15(24-16)11-6-8-22-9-7-11/h2-9H,1H3.
What are the key properties of 4-chloro-6-(4-methylphenyl)sulfanyl-2-pyridin-4-yl-5-(trifluoromethyl)pyrimidine?
4-chloro-6-(4-methylphenyl)sulfanyl-2-pyridin-4-yl-5-(trifluoromethyl)pyrimidine has a molecular weight of 381.81 g/mol, XLogP of 5.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(4-methylphenyl)sulfanyl-2-pyridin-4-yl-5-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 162358645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).