4-(3-methyl-5-sulfanylphenyl)-6-(3-oxopropyl)pyrimidine-2-carbonitrile

C15H13N3OS — CID 89152445

IUPAC4-(3-methyl-5-sulfanylphenyl)-6-(3-oxopropyl)pyrimidine-2-carbonitrile
SMILESCc1cc(S)cc(-c2cc(CCC=O)nc(C#N)n2)c1
InChIInChI=1S/C15H13N3OS/c1-10-5-11(7-13(20)6-10)14-8-12(3-2-4-19)17-15(9-16)18-14/h4-8,20H,2-3H2,1H3
InChIKeyUPEKRUHXEYGKSD-UHFFFAOYSA-N
MW283.36 g/mol
LogP2.74
Rot. Bonds4

About 4-(3-methyl-5-sulfanylphenyl)-6-(3-oxopropyl)pyrimidine-2-carbonitrile

4-(3-methyl-5-sulfanylphenyl)-6-(3-oxopropyl)pyrimidine-2-carbonitrile (PubChem CID 89152445) has the molecular formula C15H13N3OS and a molecular weight of 283.36 g/mol. Its IUPAC name is 4-(3-methyl-5-sulfanylphenyl)-6-(3-oxopropyl)pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-(3-methyl-5-sulfanylphenyl)-6-(3-oxopropyl)pyrimidine-2-carbonitrile
PubChem CID89152445
Molecular FormulaC15H13N3OS
Molecular Weight283.36 g/mol
Exact Mass283.08
IUPAC Name4-(3-methyl-5-sulfanylphenyl)-6-(3-oxopropyl)pyrimidine-2-carbonitrile
SMILESCc1cc(S)cc(-c2cc(CCC=O)nc(C#N)n2)c1
InChIInChI=1S/C15H13N3OS/c1-10-5-11(7-13(20)6-10)14-8-12(3-2-4-19)17-15(9-16)18-14/h4-8,20H,2-3H2,1H3
InChIKeyUPEKRUHXEYGKSD-UHFFFAOYSA-N
XLogP2.74
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-5-sulfanylphenyl)-6-(3-oxopropyl)pyrimidine-2-carbonitrile?
The IUPAC name of 4-(3-methyl-5-sulfanylphenyl)-6-(3-oxopropyl)pyrimidine-2-carbonitrile (CID 89152445) is 4-(3-methyl-5-sulfanylphenyl)-6-(3-oxopropyl)pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-(3-methyl-5-sulfanylphenyl)-6-(3-oxopropyl)pyrimidine-2-carbonitrile?
The canonical SMILES for 4-(3-methyl-5-sulfanylphenyl)-6-(3-oxopropyl)pyrimidine-2-carbonitrile is Cc1cc(S)cc(-c2cc(CCC=O)nc(C#N)n2)c1.
What is the InChIKey of 4-(3-methyl-5-sulfanylphenyl)-6-(3-oxopropyl)pyrimidine-2-carbonitrile?
The InChIKey is UPEKRUHXEYGKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3OS/c1-10-5-11(7-13(20)6-10)14-8-12(3-2-4-19)17-15(9-16)18-14/h4-8,20H,2-3H2,1H3.
What are the key properties of 4-(3-methyl-5-sulfanylphenyl)-6-(3-oxopropyl)pyrimidine-2-carbonitrile?
4-(3-methyl-5-sulfanylphenyl)-6-(3-oxopropyl)pyrimidine-2-carbonitrile has a molecular weight of 283.36 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-5-sulfanylphenyl)-6-(3-oxopropyl)pyrimidine-2-carbonitrile is sourced from PubChem (CID 89152445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).