4,6-bis[(3-methoxyphenyl)sulfanyl]-2-methylsulfanylpyrimidine-5-carbonitrile

C20H17N3O2S3 — CID 2746990

IUPAC4,6-bis[(3-methoxyphenyl)sulfanyl]-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCOc1cccc(Sc2nc(SC)nc(Sc3cccc(OC)c3)c2C#N)c1
InChIInChI=1S/C20H17N3O2S3/c1-24-13-6-4-8-15(10-13)27-18-17(12-21)19(23-20(22-18)26-3)28-16-9-5-7-14(11-16)25-2/h4-11H,1-3H3
InChIKeyYORCFPAFHJLEAQ-UHFFFAOYSA-N
MW427.58 g/mol
LogP5.39
Rot. Bonds7

About 4,6-bis[(3-methoxyphenyl)sulfanyl]-2-methylsulfanylpyrimidine-5-carbonitrile

4,6-bis[(3-methoxyphenyl)sulfanyl]-2-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 2746990) has the molecular formula C20H17N3O2S3 and a molecular weight of 427.58 g/mol. Its IUPAC name is 4,6-bis[(3-methoxyphenyl)sulfanyl]-2-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4,6-bis[(3-methoxyphenyl)sulfanyl]-2-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID2746990
Molecular FormulaC20H17N3O2S3
Molecular Weight427.58 g/mol
Exact Mass427.05
IUPAC Name4,6-bis[(3-methoxyphenyl)sulfanyl]-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCOc1cccc(Sc2nc(SC)nc(Sc3cccc(OC)c3)c2C#N)c1
InChIInChI=1S/C20H17N3O2S3/c1-24-13-6-4-8-15(10-13)27-18-17(12-21)19(23-20(22-18)26-3)28-16-9-5-7-14(11-16)25-2/h4-11H,1-3H3
InChIKeyYORCFPAFHJLEAQ-UHFFFAOYSA-N
XLogP5.39
TPSA68.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.58
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis[(3-methoxyphenyl)sulfanyl]-2-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4,6-bis[(3-methoxyphenyl)sulfanyl]-2-methylsulfanylpyrimidine-5-carbonitrile (CID 2746990) is 4,6-bis[(3-methoxyphenyl)sulfanyl]-2-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4,6-bis[(3-methoxyphenyl)sulfanyl]-2-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4,6-bis[(3-methoxyphenyl)sulfanyl]-2-methylsulfanylpyrimidine-5-carbonitrile is COc1cccc(Sc2nc(SC)nc(Sc3cccc(OC)c3)c2C#N)c1.
What is the InChIKey of 4,6-bis[(3-methoxyphenyl)sulfanyl]-2-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is YORCFPAFHJLEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S3/c1-24-13-6-4-8-15(10-13)27-18-17(12-21)19(23-20(22-18)26-3)28-16-9-5-7-14(11-16)25-2/h4-11H,1-3H3.
What are the key properties of 4,6-bis[(3-methoxyphenyl)sulfanyl]-2-methylsulfanylpyrimidine-5-carbonitrile?
4,6-bis[(3-methoxyphenyl)sulfanyl]-2-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 427.58 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[(3-methoxyphenyl)sulfanyl]-2-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 2746990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).