4-ethyl-2-[(3-methoxyphenyl)methylsulfanyl]-6-(3-propan-2-ylphenoxy)pyrimidine

C23H26N2O2S — CID 46033610

IUPAC4-ethyl-2-[(3-methoxyphenyl)methylsulfanyl]-6-(3-propan-2-ylphenoxy)pyrimidine
SMILESCCc1cc(Oc2cccc(C(C)C)c2)nc(SCc2cccc(OC)c2)n1
InChIInChI=1S/C23H26N2O2S/c1-5-19-14-22(27-21-11-7-9-18(13-21)16(2)3)25-23(24-19)28-15-17-8-6-10-20(12-17)26-4/h6-14,16H,5,15H2,1-4H3
InChIKeyIZWVWCXECLCKLP-UHFFFAOYSA-N
MW394.54 g/mol
LogP6.26
Rot. Bonds8

About 4-ethyl-2-[(3-methoxyphenyl)methylsulfanyl]-6-(3-propan-2-ylphenoxy)pyrimidine

4-ethyl-2-[(3-methoxyphenyl)methylsulfanyl]-6-(3-propan-2-ylphenoxy)pyrimidine (PubChem CID 46033610) has the molecular formula C23H26N2O2S and a molecular weight of 394.54 g/mol. Its IUPAC name is 4-ethyl-2-[(3-methoxyphenyl)methylsulfanyl]-6-(3-propan-2-ylphenoxy)pyrimidine.

Molecular Properties

Compound Name4-ethyl-2-[(3-methoxyphenyl)methylsulfanyl]-6-(3-propan-2-ylphenoxy)pyrimidine
PubChem CID46033610
Molecular FormulaC23H26N2O2S
Molecular Weight394.54 g/mol
Exact Mass394.17
IUPAC Name4-ethyl-2-[(3-methoxyphenyl)methylsulfanyl]-6-(3-propan-2-ylphenoxy)pyrimidine
SMILESCCc1cc(Oc2cccc(C(C)C)c2)nc(SCc2cccc(OC)c2)n1
InChIInChI=1S/C23H26N2O2S/c1-5-19-14-22(27-21-11-7-9-18(13-21)16(2)3)25-23(24-19)28-15-17-8-6-10-20(12-17)26-4/h6-14,16H,5,15H2,1-4H3
InChIKeyIZWVWCXECLCKLP-UHFFFAOYSA-N
XLogP6.26
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.54
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethyl-6-(3-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine
CID 46033636
4-(2,4-dimethylphenoxy)-6-ethyl-2-[(3-methoxyphenyl)methylsulfanyl]pyrimidine
CID 46033611
2-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-6-(3-fluorophenoxy)pyrimidine
CID 46033499
4-ethyl-2-[(3-nitrophenyl)methylsulfanyl]-6-phenoxypyrimidine
CID 46033628
4-propan-2-yl-6-(3-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine
CID 46033346
3-[[4-(3-methoxyphenoxy)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]benzonitrile
CID 46033362
2-benzylsulfanyl-4-(3,5-dimethylphenoxy)-6-ethylpyrimidine
CID 46033420
4-ethyl-2-[(4-methylphenyl)methylsulfanyl]-6-phenoxypyrimidine
CID 46033452
4-(3-chlorophenoxy)-2-[(3,5-difluorophenyl)methylsulfanyl]-6-ethylpyrimidine
CID 46033665
2-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-6-(4-fluorophenoxy)pyrimidine
CID 46033500
1,3-di(propan-2-yl)benzene;1-ethyl-3-methoxybenzene
CID 178169906
4-(3,5-dimethylphenoxy)-6-ethyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidine
CID 42846045

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[(3-methoxyphenyl)methylsulfanyl]-6-(3-propan-2-ylphenoxy)pyrimidine?
The IUPAC name of 4-ethyl-2-[(3-methoxyphenyl)methylsulfanyl]-6-(3-propan-2-ylphenoxy)pyrimidine (CID 46033610) is 4-ethyl-2-[(3-methoxyphenyl)methylsulfanyl]-6-(3-propan-2-ylphenoxy)pyrimidine.
What is the SMILES notation for 4-ethyl-2-[(3-methoxyphenyl)methylsulfanyl]-6-(3-propan-2-ylphenoxy)pyrimidine?
The canonical SMILES for 4-ethyl-2-[(3-methoxyphenyl)methylsulfanyl]-6-(3-propan-2-ylphenoxy)pyrimidine is CCc1cc(Oc2cccc(C(C)C)c2)nc(SCc2cccc(OC)c2)n1.
What is the InChIKey of 4-ethyl-2-[(3-methoxyphenyl)methylsulfanyl]-6-(3-propan-2-ylphenoxy)pyrimidine?
The InChIKey is IZWVWCXECLCKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2S/c1-5-19-14-22(27-21-11-7-9-18(13-21)16(2)3)25-23(24-19)28-15-17-8-6-10-20(12-17)26-4/h6-14,16H,5,15H2,1-4H3.
What are the key properties of 4-ethyl-2-[(3-methoxyphenyl)methylsulfanyl]-6-(3-propan-2-ylphenoxy)pyrimidine?
4-ethyl-2-[(3-methoxyphenyl)methylsulfanyl]-6-(3-propan-2-ylphenoxy)pyrimidine has a molecular weight of 394.54 g/mol, XLogP of 6.26, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[(3-methoxyphenyl)methylsulfanyl]-6-(3-propan-2-ylphenoxy)pyrimidine is sourced from PubChem (CID 46033610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).