4-[4-(dimethylamino)phenyl]-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile

C15H16N4OS — CID 694212

IUPAC4-[4-(dimethylamino)phenyl]-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(N(C)C)cc2)c(C#N)c(=O)n1C
InChIInChI=1S/C15H16N4OS/c1-18(2)11-7-5-10(6-8-11)13-12(9-16)14(20)19(3)15(17-13)21-4/h5-8H,1-4H3
InChIKeyYWJYAWQVXOGURC-UHFFFAOYSA-N
MW300.39 g/mol
LogP2.11
Rot. Bonds3

About 4-[4-(dimethylamino)phenyl]-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile

4-[4-(dimethylamino)phenyl]-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile (PubChem CID 694212) has the molecular formula C15H16N4OS and a molecular weight of 300.39 g/mol. Its IUPAC name is 4-[4-(dimethylamino)phenyl]-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[4-(dimethylamino)phenyl]-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile
PubChem CID694212
Molecular FormulaC15H16N4OS
Molecular Weight300.39 g/mol
Exact Mass300.10
IUPAC Name4-[4-(dimethylamino)phenyl]-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(N(C)C)cc2)c(C#N)c(=O)n1C
InChIInChI=1S/C15H16N4OS/c1-18(2)11-7-5-10(6-8-11)13-12(9-16)14(20)19(3)15(17-13)21-4/h5-8H,1-4H3
InChIKeyYWJYAWQVXOGURC-UHFFFAOYSA-N
XLogP2.11
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.11
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-(dimethylamino)phenyl]-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile?
The IUPAC name of 4-[4-(dimethylamino)phenyl]-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile (CID 694212) is 4-[4-(dimethylamino)phenyl]-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[4-(dimethylamino)phenyl]-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-[4-(dimethylamino)phenyl]-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile is CSc1nc(-c2ccc(N(C)C)cc2)c(C#N)c(=O)n1C.
What is the InChIKey of 4-[4-(dimethylamino)phenyl]-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile?
The InChIKey is YWJYAWQVXOGURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS/c1-18(2)11-7-5-10(6-8-11)13-12(9-16)14(20)19(3)15(17-13)21-4/h5-8H,1-4H3.
What are the key properties of 4-[4-(dimethylamino)phenyl]-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile?
4-[4-(dimethylamino)phenyl]-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile has a molecular weight of 300.39 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)phenyl]-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile is sourced from PubChem (CID 694212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).