(2-chloro-3-pyridinyl)-(2-methylsulfanylpyrimidin-4-yl)-[4-(trifluoromethyl)phenyl]methanol

C18H13ClF3N3OS — CID 135031526

IUPAC(2-chloro-3-pyridinyl)-(2-methylsulfanylpyrimidin-4-yl)-[4-(trifluoromethyl)phenyl]methanol
SMILESCSc1nccc(C(O)(c2ccc(C(F)(F)F)cc2)c2cccnc2Cl)n1
InChIInChI=1S/C18H13ClF3N3OS/c1-27-16-24-10-8-14(25-16)17(26,13-3-2-9-23-15(13)19)11-4-6-12(7-5-11)18(20,21)22/h2-10,26H,1H3
InChIKeyCSYNEOIMNNNMKQ-UHFFFAOYSA-N
MW411.84 g/mol
LogP4.55
Rot. Bonds4

About (2-chloro-3-pyridinyl)-(2-methylsulfanylpyrimidin-4-yl)-[4-(trifluoromethyl)phenyl]methanol

(2-chloro-3-pyridinyl)-(2-methylsulfanylpyrimidin-4-yl)-[4-(trifluoromethyl)phenyl]methanol (PubChem CID 135031526) has the molecular formula C18H13ClF3N3OS and a molecular weight of 411.84 g/mol. Its IUPAC name is (2-chloro-3-pyridinyl)-(2-methylsulfanylpyrimidin-4-yl)-[4-(trifluoromethyl)phenyl]methanol.

Molecular Properties

Compound Name(2-chloro-3-pyridinyl)-(2-methylsulfanylpyrimidin-4-yl)-[4-(trifluoromethyl)phenyl]methanol
PubChem CID135031526
Molecular FormulaC18H13ClF3N3OS
Molecular Weight411.84 g/mol
Exact Mass411.04
IUPAC Name(2-chloro-3-pyridinyl)-(2-methylsulfanylpyrimidin-4-yl)-[4-(trifluoromethyl)phenyl]methanol
SMILESCSc1nccc(C(O)(c2ccc(C(F)(F)F)cc2)c2cccnc2Cl)n1
InChIInChI=1S/C18H13ClF3N3OS/c1-27-16-24-10-8-14(25-16)17(26,13-3-2-9-23-15(13)19)11-4-6-12(7-5-11)18(20,21)22/h2-10,26H,1H3
InChIKeyCSYNEOIMNNNMKQ-UHFFFAOYSA-N
XLogP4.55
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.84
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Bis-(4-chloro-phenyl)-pyrimidin-4-yl-methanol
CID 44356744
(4-Chlorophenyl)-pyridin-3-yl-pyrimidin-5-ylmethanol
CID 56682503
(4-Chlorophenyl)-(4-methyl-3-pyridinyl)-pyrimidin-5-ylmethanol
CID 56665857
(4-Chlorophenyl)-(2-methylsulfanylpyrimidin-5-yl)-pyridin-3-ylmethanol
CID 56676010
(4-Chlorophenyl)-(6-methyl-3-pyridinyl)-pyrimidin-5-ylmethanol
CID 56676127
(4-Chloro-2-fluorophenyl)-(2-chloropyrimidin-5-yl)-pyridin-3-ylmethanol
CID 56679068
(4-Chlorophenyl)-(2-chloropyrimidin-5-yl)-pyridin-3-ylmethanol
CID 56682512
5-Chloro-2-(methylthio)-alpha,alpha-diphenyl-4-pyrimidinemethanol
CID 4421292
(4-Chlorophenyl)-(5-methylpyrazin-2-yl)-pyrimidin-5-ylmethanol
CID 56658647
(2-Chlorophenyl)-pyridin-2-yl-pyrimidin-5-ylmethanol
CID 56658930
(2-Chlorophenyl)-pyridin-3-yl-pyrimidin-5-ylmethanol
CID 56668888
1-(5-Chloro-2-methylsulfanylpyrimidin-4-yl)-1-phenylethanol
CID 10880502

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-pyridinyl)-(2-methylsulfanylpyrimidin-4-yl)-[4-(trifluoromethyl)phenyl]methanol?
The IUPAC name of (2-chloro-3-pyridinyl)-(2-methylsulfanylpyrimidin-4-yl)-[4-(trifluoromethyl)phenyl]methanol (CID 135031526) is (2-chloro-3-pyridinyl)-(2-methylsulfanylpyrimidin-4-yl)-[4-(trifluoromethyl)phenyl]methanol.
What is the SMILES notation for (2-chloro-3-pyridinyl)-(2-methylsulfanylpyrimidin-4-yl)-[4-(trifluoromethyl)phenyl]methanol?
The canonical SMILES for (2-chloro-3-pyridinyl)-(2-methylsulfanylpyrimidin-4-yl)-[4-(trifluoromethyl)phenyl]methanol is CSc1nccc(C(O)(c2ccc(C(F)(F)F)cc2)c2cccnc2Cl)n1.
What is the InChIKey of (2-chloro-3-pyridinyl)-(2-methylsulfanylpyrimidin-4-yl)-[4-(trifluoromethyl)phenyl]methanol?
The InChIKey is CSYNEOIMNNNMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3OS/c1-27-16-24-10-8-14(25-16)17(26,13-3-2-9-23-15(13)19)11-4-6-12(7-5-11)18(20,21)22/h2-10,26H,1H3.
What are the key properties of (2-chloro-3-pyridinyl)-(2-methylsulfanylpyrimidin-4-yl)-[4-(trifluoromethyl)phenyl]methanol?
(2-chloro-3-pyridinyl)-(2-methylsulfanylpyrimidin-4-yl)-[4-(trifluoromethyl)phenyl]methanol has a molecular weight of 411.84 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-pyridinyl)-(2-methylsulfanylpyrimidin-4-yl)-[4-(trifluoromethyl)phenyl]methanol is sourced from PubChem (CID 135031526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).