1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]pyrimidine-2,4-dione

C25H15Cl3F2N4O4S — CID 177239212

About 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]pyrimidine-2,4-dione

1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]pyrimidine-2,4-dione (PubChem CID 177239212) has the molecular formula C25H15Cl3F2N4O4S and a molecular weight of 611.84 g/mol. Its IUPAC name is 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]pyrimidine-2,4-dione
• PubChem CID: 177239212
• Molecular Formula: C25H15Cl3F2N4O4S
• Molecular Weight: 611.84 g/mol
• Exact Mass: 609.98
• IUPAC Name: 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]pyrimidine-2,4-dione
• SMILES: O=C(c1c(Sc2c(Cl)cccc2Cl)cc(C(F)(F)Cl)[nH]c1=O)N1Cc2ccc(-n3ccc(=O)[nH]c3=O)cc2C1
• InChI: InChI=1S/C25H15Cl3F2N4O4S/c26-15-2-1-3-16(27)21(15)39-17-9-18(25(28,29)30)31-22(36)20(17)23(37)33-10-12-4-5-14(8-13(12)11-33)34-7-6-19(35)32-24(34)38/h1-9H,10-11H2,(H,31,36)(H,32,35,38)
• InChIKey: CPVGTKSVLHSCSF-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 108.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.84
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]pyrimidine-2,4-dione (CID 177239212) is 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]pyrimidine-2,4-dione is O=C(c1c(Sc2c(Cl)cccc2Cl)cc(C(F)(F)Cl)[nH]c1=O)N1Cc2ccc(-n3ccc(=O)[nH]c3=O)cc2C1.

What is the InChIKey of 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]pyrimidine-2,4-dione?

The InChIKey is CPVGTKSVLHSCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15Cl3F2N4O4S/c26-15-2-1-3-16(27)21(15)39-17-9-18(25(28,29)30)31-22(36)20(17)23(37)33-10-12-4-5-14(8-13(12)11-33)34-7-6-19(35)32-24(34)38/h1-9H,10-11H2,(H,31,36)(H,32,35,38).

What are the key properties of 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]pyrimidine-2,4-dione?

1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]pyrimidine-2,4-dione has a molecular weight of 611.84 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 177239212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).