5-isocyano-3-(4-methylphenyl)-6-methylsulfanyl-2-(4-methylsulfonylphenyl)pyrimidin-4-one

C20H17N3O3S2 — CID 59120425

IUPAC5-isocyano-3-(4-methylphenyl)-6-methylsulfanyl-2-(4-methylsulfonylphenyl)pyrimidin-4-one
SMILES[C-]#[N+]c1c(SC)nc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(C)cc2)c1=O
InChIInChI=1S/C20H17N3O3S2/c1-13-5-9-15(10-6-13)23-18(22-19(27-3)17(21-2)20(23)24)14-7-11-16(12-8-14)28(4,25)26/h5-12H,1,3-4H3
InChIKeyBEZMHJCSEJIYRN-UHFFFAOYSA-N
MW411.51 g/mol
LogP3.88
Rot. Bonds4

About 5-isocyano-3-(4-methylphenyl)-6-methylsulfanyl-2-(4-methylsulfonylphenyl)pyrimidin-4-one

5-isocyano-3-(4-methylphenyl)-6-methylsulfanyl-2-(4-methylsulfonylphenyl)pyrimidin-4-one (PubChem CID 59120425) has the molecular formula C20H17N3O3S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 5-isocyano-3-(4-methylphenyl)-6-methylsulfanyl-2-(4-methylsulfonylphenyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-isocyano-3-(4-methylphenyl)-6-methylsulfanyl-2-(4-methylsulfonylphenyl)pyrimidin-4-one
PubChem CID59120425
Molecular FormulaC20H17N3O3S2
Molecular Weight411.51 g/mol
Exact Mass411.07
IUPAC Name5-isocyano-3-(4-methylphenyl)-6-methylsulfanyl-2-(4-methylsulfonylphenyl)pyrimidin-4-one
SMILES[C-]#[N+]c1c(SC)nc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(C)cc2)c1=O
InChIInChI=1S/C20H17N3O3S2/c1-13-5-9-15(10-6-13)23-18(22-19(27-3)17(21-2)20(23)24)14-7-11-16(12-8-14)28(4,25)26/h5-12H,1,3-4H3
InChIKeyBEZMHJCSEJIYRN-UHFFFAOYSA-N
XLogP3.88
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-isocyano-3-(4-methylphenyl)-6-methylsulfanyl-2-(4-methylsulfonylphenyl)pyrimidin-4-one?
The IUPAC name of 5-isocyano-3-(4-methylphenyl)-6-methylsulfanyl-2-(4-methylsulfonylphenyl)pyrimidin-4-one (CID 59120425) is 5-isocyano-3-(4-methylphenyl)-6-methylsulfanyl-2-(4-methylsulfonylphenyl)pyrimidin-4-one.
What is the SMILES notation for 5-isocyano-3-(4-methylphenyl)-6-methylsulfanyl-2-(4-methylsulfonylphenyl)pyrimidin-4-one?
The canonical SMILES for 5-isocyano-3-(4-methylphenyl)-6-methylsulfanyl-2-(4-methylsulfonylphenyl)pyrimidin-4-one is [C-]#[N+]c1c(SC)nc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(C)cc2)c1=O.
What is the InChIKey of 5-isocyano-3-(4-methylphenyl)-6-methylsulfanyl-2-(4-methylsulfonylphenyl)pyrimidin-4-one?
The InChIKey is BEZMHJCSEJIYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S2/c1-13-5-9-15(10-6-13)23-18(22-19(27-3)17(21-2)20(23)24)14-7-11-16(12-8-14)28(4,25)26/h5-12H,1,3-4H3.
What are the key properties of 5-isocyano-3-(4-methylphenyl)-6-methylsulfanyl-2-(4-methylsulfonylphenyl)pyrimidin-4-one?
5-isocyano-3-(4-methylphenyl)-6-methylsulfanyl-2-(4-methylsulfonylphenyl)pyrimidin-4-one has a molecular weight of 411.51 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-3-(4-methylphenyl)-6-methylsulfanyl-2-(4-methylsulfonylphenyl)pyrimidin-4-one is sourced from PubChem (CID 59120425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).