1-(3,4-dimethylphenyl)-6-oxo-2-phenyl-4-sulfanylpyrimidine-5-carbonitrile

C19H15N3OS — CID 71104456

IUPAC1-(3,4-dimethylphenyl)-6-oxo-2-phenyl-4-sulfanylpyrimidine-5-carbonitrile
SMILESCc1ccc(-n2c(-c3ccccc3)nc(S)c(C#N)c2=O)cc1C
InChIInChI=1S/C19H15N3OS/c1-12-8-9-15(10-13(12)2)22-17(14-6-4-3-5-7-14)21-18(24)16(11-20)19(22)23/h3-10,24H,1-2H3
InChIKeyZHHFAAKKLYYOJT-UHFFFAOYSA-N
MW333.42 g/mol
LogP3.68
Rot. Bonds2

About 1-(3,4-dimethylphenyl)-6-oxo-2-phenyl-4-sulfanylpyrimidine-5-carbonitrile

1-(3,4-dimethylphenyl)-6-oxo-2-phenyl-4-sulfanylpyrimidine-5-carbonitrile (PubChem CID 71104456) has the molecular formula C19H15N3OS and a molecular weight of 333.42 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-6-oxo-2-phenyl-4-sulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-6-oxo-2-phenyl-4-sulfanylpyrimidine-5-carbonitrile
PubChem CID71104456
Molecular FormulaC19H15N3OS
Molecular Weight333.42 g/mol
Exact Mass333.09
IUPAC Name1-(3,4-dimethylphenyl)-6-oxo-2-phenyl-4-sulfanylpyrimidine-5-carbonitrile
SMILESCc1ccc(-n2c(-c3ccccc3)nc(S)c(C#N)c2=O)cc1C
InChIInChI=1S/C19H15N3OS/c1-12-8-9-15(10-13(12)2)22-17(14-6-4-3-5-7-14)21-18(24)16(11-20)19(22)23/h3-10,24H,1-2H3
InChIKeyZHHFAAKKLYYOJT-UHFFFAOYSA-N
XLogP3.68
TPSA58.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-6-oxo-2-phenyl-4-sulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 1-(3,4-dimethylphenyl)-6-oxo-2-phenyl-4-sulfanylpyrimidine-5-carbonitrile (CID 71104456) is 1-(3,4-dimethylphenyl)-6-oxo-2-phenyl-4-sulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-6-oxo-2-phenyl-4-sulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 1-(3,4-dimethylphenyl)-6-oxo-2-phenyl-4-sulfanylpyrimidine-5-carbonitrile is Cc1ccc(-n2c(-c3ccccc3)nc(S)c(C#N)c2=O)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-6-oxo-2-phenyl-4-sulfanylpyrimidine-5-carbonitrile?
The InChIKey is ZHHFAAKKLYYOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3OS/c1-12-8-9-15(10-13(12)2)22-17(14-6-4-3-5-7-14)21-18(24)16(11-20)19(22)23/h3-10,24H,1-2H3.
What are the key properties of 1-(3,4-dimethylphenyl)-6-oxo-2-phenyl-4-sulfanylpyrimidine-5-carbonitrile?
1-(3,4-dimethylphenyl)-6-oxo-2-phenyl-4-sulfanylpyrimidine-5-carbonitrile has a molecular weight of 333.42 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-6-oxo-2-phenyl-4-sulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 71104456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).