4-(4H-1,3-benzodioxin-5-yl)-2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile

C20H14ClN3O3S — CID 175596967

IUPAC4-(4H-1,3-benzodioxin-5-yl)-2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2cccc3c2COCO3)nc(SCc2ccccc2Cl)[nH]c1=O
InChIInChI=1S/C20H14ClN3O3S/c21-16-6-2-1-4-12(16)10-28-20-23-18(14(8-22)19(25)24-20)13-5-3-7-17-15(13)9-26-11-27-17/h1-7H,9-11H2,(H,23,24,25)
InChIKeySWIYUJCSDYXSAC-UHFFFAOYSA-N
MW411.87 g/mol
LogP4.12
Rot. Bonds4

About 4-(4H-1,3-benzodioxin-5-yl)-2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile

4-(4H-1,3-benzodioxin-5-yl)-2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 175596967) has the molecular formula C20H14ClN3O3S and a molecular weight of 411.87 g/mol. Its IUPAC name is 4-(4H-1,3-benzodioxin-5-yl)-2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4H-1,3-benzodioxin-5-yl)-2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID175596967
Molecular FormulaC20H14ClN3O3S
Molecular Weight411.87 g/mol
Exact Mass411.04
IUPAC Name4-(4H-1,3-benzodioxin-5-yl)-2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2cccc3c2COCO3)nc(SCc2ccccc2Cl)[nH]c1=O
InChIInChI=1S/C20H14ClN3O3S/c21-16-6-2-1-4-12(16)10-28-20-23-18(14(8-22)19(25)24-20)13-5-3-7-17-15(13)9-26-11-27-17/h1-7H,9-11H2,(H,23,24,25)
InChIKeySWIYUJCSDYXSAC-UHFFFAOYSA-N
XLogP4.12
TPSA88.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(4H-1,3-benzodioxin-5-yl)-2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4H-1,3-benzodioxin-5-yl)-2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4H-1,3-benzodioxin-5-yl)-2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile (CID 175596967) is 4-(4H-1,3-benzodioxin-5-yl)-2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4H-1,3-benzodioxin-5-yl)-2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4H-1,3-benzodioxin-5-yl)-2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2cccc3c2COCO3)nc(SCc2ccccc2Cl)[nH]c1=O.
What is the InChIKey of 4-(4H-1,3-benzodioxin-5-yl)-2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is SWIYUJCSDYXSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O3S/c21-16-6-2-1-4-12(16)10-28-20-23-18(14(8-22)19(25)24-20)13-5-3-7-17-15(13)9-26-11-27-17/h1-7H,9-11H2,(H,23,24,25).
What are the key properties of 4-(4H-1,3-benzodioxin-5-yl)-2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
4-(4H-1,3-benzodioxin-5-yl)-2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 411.87 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4H-1,3-benzodioxin-5-yl)-2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 175596967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).