2-(3-phenyl-3-phenylmethoxypropyl)sulfanyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine

C25H21F3N2OS2 — CID 145444983

IUPAC2-(3-phenyl-3-phenylmethoxypropyl)sulfanyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1cc(-c2cccs2)nc(SCCC(OCc2ccccc2)c2ccccc2)n1
InChIInChI=1S/C25H21F3N2OS2/c26-25(27,28)23-16-20(22-12-7-14-32-22)29-24(30-23)33-15-13-21(19-10-5-2-6-11-19)31-17-18-8-3-1-4-9-18/h1-12,14,16,21H,13,15,17H2
InChIKeySJMCYGWZTNGTTN-UHFFFAOYSA-N
MW486.58 g/mol
LogP7.66
Rot. Bonds9

About 2-(3-phenyl-3-phenylmethoxypropyl)sulfanyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine

2-(3-phenyl-3-phenylmethoxypropyl)sulfanyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine (PubChem CID 145444983) has the molecular formula C25H21F3N2OS2 and a molecular weight of 486.58 g/mol. Its IUPAC name is 2-(3-phenyl-3-phenylmethoxypropyl)sulfanyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-(3-phenyl-3-phenylmethoxypropyl)sulfanyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
PubChem CID145444983
Molecular FormulaC25H21F3N2OS2
Molecular Weight486.58 g/mol
Exact Mass486.10
IUPAC Name2-(3-phenyl-3-phenylmethoxypropyl)sulfanyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1cc(-c2cccs2)nc(SCCC(OCc2ccccc2)c2ccccc2)n1
InChIInChI=1S/C25H21F3N2OS2/c26-25(27,28)23-16-20(22-12-7-14-32-22)29-24(30-23)33-15-13-21(19-10-5-2-6-11-19)31-17-18-8-3-1-4-9-18/h1-12,14,16,21H,13,15,17H2
InChIKeySJMCYGWZTNGTTN-UHFFFAOYSA-N
XLogP7.66
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.58
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-Phenyl-3-phenylmethoxypropyl)sulfinyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
CID 134201925
2-(3-Phenyl-3-phenylmethoxypropyl)sulfonyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
CID 134201933
3-Phenylpropyl 2-{[4-(thiophen-2-YL)-6-(trifluoromethyl)pyrimidin-2-YL]sulfanyl}acetate
CID 6620922
2-[(3-Methoxyphenyl)methylsulfinyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
CID 134201848
Methyl 4-({[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}methyl)benzoate
CID 2141564
4-(1,4-Dioxaspiro[4.5]decan-3-yl)-2-(3-fluorophenyl)-6-thiophen-2-ylpyrimidine
CID 155548696
2-(Benzylsulfanyl)-4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidine
CID 7354180
2-[(4-Methoxyphenyl)methylsulfinyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
CID 134201920
N,N-dimethyl-4-[5-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]aniline
CID 126478403
3,3-dimethyl-1-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-4H-isoquinoline
CID 1260375
2-{[(4-Methoxyphenyl)methyl]sulfanyl}-4-(thiophen-2-YL)-6-(trifluoromethyl)pyrimidine
CID 24217992
2-[(3-Methoxyphenyl)methylsulfanyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
CID 134201852

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenyl-3-phenylmethoxypropyl)sulfanyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-(3-phenyl-3-phenylmethoxypropyl)sulfanyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine (CID 145444983) is 2-(3-phenyl-3-phenylmethoxypropyl)sulfanyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-(3-phenyl-3-phenylmethoxypropyl)sulfanyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-(3-phenyl-3-phenylmethoxypropyl)sulfanyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine is FC(F)(F)c1cc(-c2cccs2)nc(SCCC(OCc2ccccc2)c2ccccc2)n1.
What is the InChIKey of 2-(3-phenyl-3-phenylmethoxypropyl)sulfanyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine?
The InChIKey is SJMCYGWZTNGTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2OS2/c26-25(27,28)23-16-20(22-12-7-14-32-22)29-24(30-23)33-15-13-21(19-10-5-2-6-11-19)31-17-18-8-3-1-4-9-18/h1-12,14,16,21H,13,15,17H2.
What are the key properties of 2-(3-phenyl-3-phenylmethoxypropyl)sulfanyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine?
2-(3-phenyl-3-phenylmethoxypropyl)sulfanyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine has a molecular weight of 486.58 g/mol, XLogP of 7.66, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenyl-3-phenylmethoxypropyl)sulfanyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 145444983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).