dichloromethane;5-ethyl-2-(1-phenylethylsulfanyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-(1-phenylethylsulfinyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione

C35H34Cl2N4O7S2 — CID 158037097

About dichloromethane;5-ethyl-2-(1-phenylethylsulfanyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-(1-phenylethylsulfinyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione

dichloromethane;5-ethyl-2-(1-phenylethylsulfanyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-(1-phenylethylsulfinyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 158037097) has the molecular formula C35H34Cl2N4O7S2 and a molecular weight of 757.72 g/mol. Its IUPAC name is dichloromethane;5-ethyl-2-(1-phenylethylsulfanyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-(1-phenylethylsulfinyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

• Compound Name: dichloromethane;5-ethyl-2-(1-phenylethylsulfanyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-(1-phenylethylsulfinyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
• PubChem CID: 158037097
• Molecular Formula: C35H34Cl2N4O7S2
• Molecular Weight: 757.72 g/mol
• Exact Mass: 756.12
• IUPAC Name: dichloromethane;5-ethyl-2-(1-phenylethylsulfanyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-(1-phenylethylsulfinyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
• SMILES: CCc1cc(=O)oc2nc(S(=O)C(C)c3ccccc3)[nH]c(=O)c12.CCc1cc(=O)oc2nc(SC(C)c3ccccc3)[nH]c(=O)c12.ClCCl
• InChI: InChI=1S/C17H16N2O4S.C17H16N2O3S.CH2Cl2/c1-3-11-9-13(20)23-16-14(11)15(21)18-17(19-16)24(22)10(2)12-7-5-4-6-8-12;1-3-11-9-13(20)22-16-14(11)15(21)18-17(19-16)23-10(2)12-7-5-4-6-8-12;2-1-3/h4-10H,3H2,1-2H3,(H,18,19,21);4-10H,3H2,1-2H3,(H,18,19,21);1H2
• InChIKey: FHWRALVMBMDFOS-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 168.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.72
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dichloromethane;5-ethyl-2-(1-phenylethylsulfanyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-(1-phenylethylsulfinyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione?

The IUPAC name of dichloromethane;5-ethyl-2-(1-phenylethylsulfanyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-(1-phenylethylsulfinyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 158037097) is dichloromethane;5-ethyl-2-(1-phenylethylsulfanyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-(1-phenylethylsulfinyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

What is the SMILES notation for dichloromethane;5-ethyl-2-(1-phenylethylsulfanyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-(1-phenylethylsulfinyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione?

The canonical SMILES for dichloromethane;5-ethyl-2-(1-phenylethylsulfanyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-(1-phenylethylsulfinyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione is CCc1cc(=O)oc2nc(S(=O)C(C)c3ccccc3)[nH]c(=O)c12.CCc1cc(=O)oc2nc(SC(C)c3ccccc3)[nH]c(=O)c12.ClCCl.

What is the InChIKey of dichloromethane;5-ethyl-2-(1-phenylethylsulfanyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-(1-phenylethylsulfinyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione?

The InChIKey is FHWRALVMBMDFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S.C17H16N2O3S.CH2Cl2/c1-3-11-9-13(20)23-16-14(11)15(21)18-17(19-16)24(22)10(2)12-7-5-4-6-8-12;1-3-11-9-13(20)22-16-14(11)15(21)18-17(19-16)23-10(2)12-7-5-4-6-8-12;2-1-3/h4-10H,3H2,1-2H3,(H,18,19,21);4-10H,3H2,1-2H3,(H,18,19,21);1H2.

What are the key properties of dichloromethane;5-ethyl-2-(1-phenylethylsulfanyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-(1-phenylethylsulfinyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione?

dichloromethane;5-ethyl-2-(1-phenylethylsulfanyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-(1-phenylethylsulfinyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 757.72 g/mol, XLogP of 7.02, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dichloromethane;5-ethyl-2-(1-phenylethylsulfanyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-(1-phenylethylsulfinyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 158037097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).