3-[[4-(3-methoxyphenoxy)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]benzonitrile

C22H21N3O2S — CID 46033362

IUPAC3-[[4-(3-methoxyphenoxy)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]benzonitrile
SMILESCOc1cccc(Oc2cc(C(C)C)nc(SCc3cccc(C#N)c3)n2)c1
InChIInChI=1S/C22H21N3O2S/c1-15(2)20-12-21(27-19-9-5-8-18(11-19)26-3)25-22(24-20)28-14-17-7-4-6-16(10-17)13-23/h4-12,15H,14H2,1-3H3
InChIKeyKEQYANYRPJIQPL-UHFFFAOYSA-N
MW391.50 g/mol
LogP5.56
Rot. Bonds7

About 3-[[4-(3-methoxyphenoxy)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]benzonitrile

3-[[4-(3-methoxyphenoxy)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]benzonitrile (PubChem CID 46033362) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 3-[[4-(3-methoxyphenoxy)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-(3-methoxyphenoxy)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]benzonitrile
PubChem CID46033362
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name3-[[4-(3-methoxyphenoxy)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]benzonitrile
SMILESCOc1cccc(Oc2cc(C(C)C)nc(SCc3cccc(C#N)c3)n2)c1
InChIInChI=1S/C22H21N3O2S/c1-15(2)20-12-21(27-19-9-5-8-18(11-19)26-3)25-22(24-20)28-14-17-7-4-6-16(10-17)13-23/h4-12,15H,14H2,1-3H3
InChIKeyKEQYANYRPJIQPL-UHFFFAOYSA-N
XLogP5.56
TPSA68.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.50
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-benzylsulfanyl-4-(3-methylphenoxy)-6-propan-2-ylpyrimidine
CID 46033210
4-(3-chlorophenoxy)-2-[(3-fluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine
CID 46033291
4-ethyl-2-[(3-methoxyphenyl)methylsulfanyl]-6-(3-propan-2-ylphenoxy)pyrimidine
CID 46033610
4-propan-2-yl-6-(3-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine
CID 46033346
4-(4-chlorophenoxy)-2-[(3-chlorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine
CID 42845997
2-[(4-nitrophenyl)methylsulfanyl]-4-phenoxy-6-propan-2-ylpyrimidine
CID 42846020
2-[(2-chlorophenyl)methylsulfanyl]-4-(3-methylphenoxy)-6-propan-2-ylpyrimidine
CID 46033305
2-benzylsulfanyl-4-(2-fluorophenoxy)-6-propan-2-ylpyrimidine
CID 46033216
4-methyl-6-(3-methylphenoxy)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine
CID 46033960
3-(6-amino-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile
CID 80965673
4-(3,4-dimethylphenoxy)-6-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine
CID 42845971
3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 42117282

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-methoxyphenoxy)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 3-[[4-(3-methoxyphenoxy)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]benzonitrile (CID 46033362) is 3-[[4-(3-methoxyphenoxy)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-[[4-(3-methoxyphenoxy)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-[[4-(3-methoxyphenoxy)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]benzonitrile is COc1cccc(Oc2cc(C(C)C)nc(SCc3cccc(C#N)c3)n2)c1.
What is the InChIKey of 3-[[4-(3-methoxyphenoxy)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]benzonitrile?
The InChIKey is KEQYANYRPJIQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-15(2)20-12-21(27-19-9-5-8-18(11-19)26-3)25-22(24-20)28-14-17-7-4-6-16(10-17)13-23/h4-12,15H,14H2,1-3H3.
What are the key properties of 3-[[4-(3-methoxyphenoxy)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]benzonitrile?
3-[[4-(3-methoxyphenoxy)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]benzonitrile has a molecular weight of 391.50 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-methoxyphenoxy)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 46033362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).