methyl 2-[4-methoxy-6-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]pyridine-4-carboxylate

C20H16F3N3O3S — CID 162358709

IUPACmethyl 2-[4-methoxy-6-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2nc(OC)c(C(F)(F)F)c(Sc3ccc(C)cc3)n2)c1
InChIInChI=1S/C20H16F3N3O3S/c1-11-4-6-13(7-5-11)30-18-15(20(21,22)23)17(28-2)25-16(26-18)14-10-12(8-9-24-14)19(27)29-3/h4-10H,1-3H3
InChIKeyDPBFPBHUQWLUPW-UHFFFAOYSA-N
MW435.43 g/mol
LogP4.81
Rot. Bonds5

About methyl 2-[4-methoxy-6-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]pyridine-4-carboxylate

methyl 2-[4-methoxy-6-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]pyridine-4-carboxylate (PubChem CID 162358709) has the molecular formula C20H16F3N3O3S and a molecular weight of 435.43 g/mol. Its IUPAC name is methyl 2-[4-methoxy-6-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-methoxy-6-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]pyridine-4-carboxylate
PubChem CID162358709
Molecular FormulaC20H16F3N3O3S
Molecular Weight435.43 g/mol
Exact Mass435.09
IUPAC Namemethyl 2-[4-methoxy-6-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2nc(OC)c(C(F)(F)F)c(Sc3ccc(C)cc3)n2)c1
InChIInChI=1S/C20H16F3N3O3S/c1-11-4-6-13(7-5-11)30-18-15(20(21,22)23)17(28-2)25-16(26-18)14-10-12(8-9-24-14)19(27)29-3/h4-10H,1-3H3
InChIKeyDPBFPBHUQWLUPW-UHFFFAOYSA-N
XLogP4.81
TPSA74.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-methoxy-6-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[4-methoxy-6-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]pyridine-4-carboxylate (CID 162358709) is methyl 2-[4-methoxy-6-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[4-methoxy-6-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[4-methoxy-6-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]pyridine-4-carboxylate is COC(=O)c1ccnc(-c2nc(OC)c(C(F)(F)F)c(Sc3ccc(C)cc3)n2)c1.
What is the InChIKey of methyl 2-[4-methoxy-6-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]pyridine-4-carboxylate?
The InChIKey is DPBFPBHUQWLUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O3S/c1-11-4-6-13(7-5-11)30-18-15(20(21,22)23)17(28-2)25-16(26-18)14-10-12(8-9-24-14)19(27)29-3/h4-10H,1-3H3.
What are the key properties of methyl 2-[4-methoxy-6-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]pyridine-4-carboxylate?
methyl 2-[4-methoxy-6-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]pyridine-4-carboxylate has a molecular weight of 435.43 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-methoxy-6-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]pyridine-4-carboxylate is sourced from PubChem (CID 162358709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).