2-[(4-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidine

C19H14ClF3N2OS — CID 126391565

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidine
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C19H14ClF3N2OS/c1-26-15-8-4-13(5-9-15)16-10-17(19(21,22)23)25-18(24-16)27-11-12-2-6-14(20)7-3-12/h2-10H,11H2,1H3
InChIKeyYRCCGGGRIUTDCY-UHFFFAOYSA-N
MW410.85 g/mol
LogP6.12
Rot. Bonds5

About 2-[(4-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidine

2-[(4-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidine (PubChem CID 126391565) has the molecular formula C19H14ClF3N2OS and a molecular weight of 410.85 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidine
PubChem CID126391565
Molecular FormulaC19H14ClF3N2OS
Molecular Weight410.85 g/mol
Exact Mass410.05
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidine
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C19H14ClF3N2OS/c1-26-15-8-4-13(5-9-15)16-10-17(19(21,22)23)25-18(24-16)27-11-12-2-6-14(20)7-3-12/h2-10H,11H2,1H3
InChIKeyYRCCGGGRIUTDCY-UHFFFAOYSA-N
XLogP6.12
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.85
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine
CID 126390833
N-(2,5-dichlorophenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1146071
2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide
CID 2982244
1-(azepan-1-yl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 1146103
3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)propanamide
CID 3148396
N-benzyl-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1146100
2-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-6-phenylpyrimidine
CID 27042561
3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-morpholin-4-ylpropan-1-one
CID 645050
N-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 126389026
N-[(4-chlorophenyl)methyl]-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1146198
2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 7045795
3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide
CID 1166175

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidine (CID 126391565) is 2-[(4-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidine is COc1ccc(-c2cc(C(F)(F)F)nc(SCc3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidine?
The InChIKey is YRCCGGGRIUTDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N2OS/c1-26-15-8-4-13(5-9-15)16-10-17(19(21,22)23)25-18(24-16)27-11-12-2-6-14(20)7-3-12/h2-10H,11H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidine?
2-[(4-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidine has a molecular weight of 410.85 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 126391565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).