2-[(4-phenylphenyl)methylsulfinyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine

C22H15F3N2OS2 — CID 134201829

IUPAC2-[(4-phenylphenyl)methylsulfinyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
SMILESO=S(Cc1ccc(-c2ccccc2)cc1)c1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIInChI=1S/C22H15F3N2OS2/c23-22(24,25)20-13-18(19-7-4-12-29-19)26-21(27-20)30(28)14-15-8-10-17(11-9-15)16-5-2-1-3-6-16/h1-13H,14H2
InChIKeyAFQFLKPKCVXTCK-UHFFFAOYSA-N
MW444.50 g/mol
LogP6.20
Rot. Bonds5

About 2-[(4-phenylphenyl)methylsulfinyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine

2-[(4-phenylphenyl)methylsulfinyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine (PubChem CID 134201829) has the molecular formula C22H15F3N2OS2 and a molecular weight of 444.50 g/mol. Its IUPAC name is 2-[(4-phenylphenyl)methylsulfinyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[(4-phenylphenyl)methylsulfinyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
PubChem CID134201829
Molecular FormulaC22H15F3N2OS2
Molecular Weight444.50 g/mol
Exact Mass444.06
IUPAC Name2-[(4-phenylphenyl)methylsulfinyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
SMILESO=S(Cc1ccc(-c2ccccc2)cc1)c1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIInChI=1S/C22H15F3N2OS2/c23-22(24,25)20-13-18(19-7-4-12-29-19)26-21(27-20)30(28)14-15-8-10-17(11-9-15)16-5-2-1-3-6-16/h1-13H,14H2
InChIKeyAFQFLKPKCVXTCK-UHFFFAOYSA-N
XLogP6.20
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.50
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Pyrimidine, 2-(ethylsulfonyl)-4-(2-thienyl)-6-(trifluoromethyl)-
CID 17024838
4-(Benzenesulfinylmethyl)-2-phenyl-6-phenylsulfanylpyrimidine
CID 2769224
2-Methylsulfonyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
CID 3245258
6-Butylsulfinyl-2,4-diphenylthieno[2,3-d]pyrimidine
CID 118050697
2-(2-Phenylethylsulfonyl)-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
CID 134201967
[6-(Difluoromethyl)-4-(4-methylphenyl)pyrimidin-2-yl](2-thienylmethyl)amine
CID 2986321
N-(4-fluorobenzyl)-4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 4382765
2-(4-Methylsulfonylphenyl)-4-(thiophen-2-ylmethylsulfanyl)-6-(trifluoromethyl)pyrimidine
CID 44456885
4-Benzylsulfanyl-2-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidine
CID 44456890
2-[4-[2-[2-(dimethylamino)ethylsulfanyl]-6-thiophen-2-ylpyrimidin-4-yl]phenyl]sulfanyl-N,N-dimethylethanamine
CID 44577412
2-(3-Phenyl-3-phenylmethoxypropyl)sulfinyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
CID 134201925
2-(2-Phenylethylsulfinyl)-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
CID 134202039

Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenylphenyl)methylsulfinyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[(4-phenylphenyl)methylsulfinyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine (CID 134201829) is 2-[(4-phenylphenyl)methylsulfinyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[(4-phenylphenyl)methylsulfinyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[(4-phenylphenyl)methylsulfinyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine is O=S(Cc1ccc(-c2ccccc2)cc1)c1nc(-c2cccs2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-[(4-phenylphenyl)methylsulfinyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine?
The InChIKey is AFQFLKPKCVXTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2OS2/c23-22(24,25)20-13-18(19-7-4-12-29-19)26-21(27-20)30(28)14-15-8-10-17(11-9-15)16-5-2-1-3-6-16/h1-13H,14H2.
What are the key properties of 2-[(4-phenylphenyl)methylsulfinyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine?
2-[(4-phenylphenyl)methylsulfinyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine has a molecular weight of 444.50 g/mol, XLogP of 6.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenylphenyl)methylsulfinyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 134201829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).