4-(4-methoxyphenyl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile

C14H13N3O2S — CID 13381280

IUPAC4-(4-methoxyphenyl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(SC)n(C)c(=O)c2C#N)cc1
InChIInChI=1S/C14H13N3O2S/c1-17-13(18)11(8-15)12(16-14(17)20-3)9-4-6-10(19-2)7-5-9/h4-7H,1-3H3
InChIKeyPPNYTPWQYSYYCR-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.05
Rot. Bonds3

About 4-(4-methoxyphenyl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile

4-(4-methoxyphenyl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile (PubChem CID 13381280) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile
PubChem CID13381280
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name4-(4-methoxyphenyl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(SC)n(C)c(=O)c2C#N)cc1
InChIInChI=1S/C14H13N3O2S/c1-17-13(18)11(8-15)12(16-14(17)20-3)9-4-6-10(19-2)7-5-9/h4-7H,1-3H3
InChIKeyPPNYTPWQYSYYCR-UHFFFAOYSA-N
XLogP2.05
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-methoxyphenyl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile (CID 13381280) is 4-(4-methoxyphenyl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-methoxyphenyl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-methoxyphenyl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile is COc1ccc(-c2nc(SC)n(C)c(=O)c2C#N)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile?
The InChIKey is PPNYTPWQYSYYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-17-13(18)11(8-15)12(16-14(17)20-3)9-4-6-10(19-2)7-5-9/h4-7H,1-3H3.
What are the key properties of 4-(4-methoxyphenyl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile?
4-(4-methoxyphenyl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile has a molecular weight of 287.34 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile is sourced from PubChem (CID 13381280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).