4-(3,4-dimethoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile

C24H20N4O2S3 — CID 166636573

IUPAC4-(3,4-dimethoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(SCc3ccc(C)cc3)nc(Sc3nccs3)c2C#N)cc1OC
InChIInChI=1S/C24H20N4O2S3/c1-15-4-6-16(7-5-15)14-32-23-27-21(17-8-9-19(29-2)20(12-17)30-3)18(13-25)22(28-23)33-24-26-10-11-31-24/h4-12H,14H2,1-3H3
InChIKeyDGWRKFCQVMXUGP-UHFFFAOYSA-N
MW492.65 g/mol
LogP6.24
Rot. Bonds8

About 4-(3,4-dimethoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile

4-(3,4-dimethoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile (PubChem CID 166636573) has the molecular formula C24H20N4O2S3 and a molecular weight of 492.65 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile
PubChem CID166636573
Molecular FormulaC24H20N4O2S3
Molecular Weight492.65 g/mol
Exact Mass492.07
IUPAC Name4-(3,4-dimethoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(SCc3ccc(C)cc3)nc(Sc3nccs3)c2C#N)cc1OC
InChIInChI=1S/C24H20N4O2S3/c1-15-4-6-16(7-5-15)14-32-23-27-21(17-8-9-19(29-2)20(12-17)30-3)18(13-25)22(28-23)33-24-26-10-11-31-24/h4-12H,14H2,1-3H3
InChIKeyDGWRKFCQVMXUGP-UHFFFAOYSA-N
XLogP6.24
TPSA80.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.65
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile (CID 166636573) is 4-(3,4-dimethoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile is COc1ccc(-c2nc(SCc3ccc(C)cc3)nc(Sc3nccs3)c2C#N)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile?
The InChIKey is DGWRKFCQVMXUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2S3/c1-15-4-6-16(7-5-15)14-32-23-27-21(17-8-9-19(29-2)20(12-17)30-3)18(13-25)22(28-23)33-24-26-10-11-31-24/h4-12H,14H2,1-3H3.
What are the key properties of 4-(3,4-dimethoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile?
4-(3,4-dimethoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile has a molecular weight of 492.65 g/mol, XLogP of 6.24, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 166636573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).