2-[(3-chlorophenyl)-methylsulfanylmethyl]-4-methoxy-6-(trifluoromethyl)pyrimidine

C14H12ClF3N2OS — CID 141131391

IUPAC2-[(3-chlorophenyl)-methylsulfanylmethyl]-4-methoxy-6-(trifluoromethyl)pyrimidine
SMILESCOc1cc(C(F)(F)F)nc(C(SC)c2cccc(Cl)c2)n1
InChIInChI=1S/C14H12ClF3N2OS/c1-21-11-7-10(14(16,17)18)19-13(20-11)12(22-2)8-4-3-5-9(15)6-8/h3-7,12H,1-2H3
InChIKeyQNFKJYJUYOTTHL-UHFFFAOYSA-N
MW348.78 g/mol
LogP4.61
Rot. Bonds4

About 2-[(3-chlorophenyl)-methylsulfanylmethyl]-4-methoxy-6-(trifluoromethyl)pyrimidine

2-[(3-chlorophenyl)-methylsulfanylmethyl]-4-methoxy-6-(trifluoromethyl)pyrimidine (PubChem CID 141131391) has the molecular formula C14H12ClF3N2OS and a molecular weight of 348.78 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)-methylsulfanylmethyl]-4-methoxy-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[(3-chlorophenyl)-methylsulfanylmethyl]-4-methoxy-6-(trifluoromethyl)pyrimidine
PubChem CID141131391
Molecular FormulaC14H12ClF3N2OS
Molecular Weight348.78 g/mol
Exact Mass348.03
IUPAC Name2-[(3-chlorophenyl)-methylsulfanylmethyl]-4-methoxy-6-(trifluoromethyl)pyrimidine
SMILESCOc1cc(C(F)(F)F)nc(C(SC)c2cccc(Cl)c2)n1
InChIInChI=1S/C14H12ClF3N2OS/c1-21-11-7-10(14(16,17)18)19-13(20-11)12(22-2)8-4-3-5-9(15)6-8/h3-7,12H,1-2H3
InChIKeyQNFKJYJUYOTTHL-UHFFFAOYSA-N
XLogP4.61
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.78
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-chloro-4-fluorophenyl)-methylsulfanylmethyl]-4,6-dimethoxypyrimidine
CID 141131387
2-[(5-chloro-2-fluorophenyl)-methylsulfanylmethyl]-4,6-dimethoxypyrimidine
CID 141131393
5-chloro-2-[(4,6-dimethoxypyrimidin-2-yl)-methylsulfanylmethyl]aniline
CID 67350572
1-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-3-methylbutan-1-amine
CID 82666594
2-[(3-chlorophenyl)methylsulfanyl]-4-(4-methylphenoxy)-6-(trifluoromethyl)pyrimidine
CID 46033819
N-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylphenyl]-3-(trifluoromethyl)benzamide
CID 4689726
3-(3-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutan-1-ol
CID 18966215
1-chloro-3-(1,1,1-trifluoropropan-2-yl)benzene
CID 83381765
2-methoxy-4-(2,3,4,5,6-pentachlorophenyl)-6-(trifluoromethyl)pyridine
CID 134620759
N-[(3-chlorophenyl)-(6-methoxypyridazin-3-yl)methyl]propan-1-amine
CID 103374829
1-chloro-3-[1-[3-(trifluoromethyl)phenoxy]ethyl]benzene
CID 174048079
1-chloro-3-[chloro-(4-methoxyphenyl)methyl]benzene
CID 61081166

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)-methylsulfanylmethyl]-4-methoxy-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[(3-chlorophenyl)-methylsulfanylmethyl]-4-methoxy-6-(trifluoromethyl)pyrimidine (CID 141131391) is 2-[(3-chlorophenyl)-methylsulfanylmethyl]-4-methoxy-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[(3-chlorophenyl)-methylsulfanylmethyl]-4-methoxy-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[(3-chlorophenyl)-methylsulfanylmethyl]-4-methoxy-6-(trifluoromethyl)pyrimidine is COc1cc(C(F)(F)F)nc(C(SC)c2cccc(Cl)c2)n1.
What is the InChIKey of 2-[(3-chlorophenyl)-methylsulfanylmethyl]-4-methoxy-6-(trifluoromethyl)pyrimidine?
The InChIKey is QNFKJYJUYOTTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N2OS/c1-21-11-7-10(14(16,17)18)19-13(20-11)12(22-2)8-4-3-5-9(15)6-8/h3-7,12H,1-2H3.
What are the key properties of 2-[(3-chlorophenyl)-methylsulfanylmethyl]-4-methoxy-6-(trifluoromethyl)pyrimidine?
2-[(3-chlorophenyl)-methylsulfanylmethyl]-4-methoxy-6-(trifluoromethyl)pyrimidine has a molecular weight of 348.78 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)-methylsulfanylmethyl]-4-methoxy-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 141131391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).