2-chloro-7-[(4-chloro-3-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;2-chloro-7-[(2-chlorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;2-chloro-4-(furan-2-yl)-7-[(4-methylphenyl)methyl]-7H-furo[3,4-d]pyrimidin-5-one;2-chloro-4-(furan-2-yl)-7-[(4-methylsulfonylphenyl)methyl]-7H-furo[3,4-d]pyrimidin-5-one;4-[[2-chloro-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]benzoic acid

C88H56Cl7FN10O19S — CID 157165084

About 2-chloro-7-[(4-chloro-3-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;2-chloro-7-[(2-chlorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;2-chloro-4-(furan-2-yl)-7-[(4-methylphenyl)methyl]-7H-furo[3,4-d]pyrimidin-5-one;2-chloro-4-(furan-2-yl)-7-[(4-methylsulfonylphenyl)methyl]-7H-furo[3,4-d]pyrimidin-5-one;4-[[2-chloro-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]benzoic acid

2-chloro-7-[(4-chloro-3-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;2-chloro-7-[(2-chlorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;2-chloro-4-(furan-2-yl)-7-[(4-methylphenyl)methyl]-7H-furo[3,4-d]pyrimidin-5-one;2-chloro-4-(furan-2-yl)-7-[(4-methylsulfonylphenyl)methyl]-7H-furo[3,4-d]pyrimidin-5-one;4-[[2-chloro-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]benzoic acid (PubChem CID 157165084) has the molecular formula C88H56Cl7FN10O19S and a molecular weight of 1856.70 g/mol. Its IUPAC name is 2-chloro-7-[(4-chloro-3-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;2-chloro-7-[(2-chlorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;2-chloro-4-(furan-2-yl)-7-[(4-methylphenyl)methyl]-7H-furo[3,4-d]pyrimidin-5-one;2-chloro-4-(furan-2-yl)-7-[(4-methylsulfonylphenyl)methyl]-7H-furo[3,4-d]pyrimidin-5-one;4-[[2-chloro-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 2-chloro-7-[(4-chloro-3-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;2-chloro-7-[(2-chlorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;2-chloro-4-(furan-2-yl)-7-[(4-methylphenyl)methyl]-7H-furo[3,4-d]pyrimidin-5-one;2-chloro-4-(furan-2-yl)-7-[(4-methylsulfonylphenyl)methyl]-7H-furo[3,4-d]pyrimidin-5-one;4-[[2-chloro-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]benzoic acid
• PubChem CID: 157165084
• Molecular Formula: C88H56Cl7FN10O19S
• Molecular Weight: 1856.70 g/mol
• Exact Mass: 1852.12
• IUPAC Name: 2-chloro-7-[(4-chloro-3-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;2-chloro-7-[(2-chlorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;2-chloro-4-(furan-2-yl)-7-[(4-methylphenyl)methyl]-7H-furo[3,4-d]pyrimidin-5-one;2-chloro-4-(furan-2-yl)-7-[(4-methylsulfonylphenyl)methyl]-7H-furo[3,4-d]pyrimidin-5-one;4-[[2-chloro-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]benzoic acid
• SMILES: CS(=O)(=O)c1ccc(CC2OC(=O)c3c(-c4ccco4)nc(Cl)nc32)cc1.Cc1ccc(CC2OC(=O)c3c(-c4ccco4)nc(Cl)nc32)cc1.O=C(O)c1ccc(CC2OC(=O)c3c(-c4ccco4)nc(Cl)nc32)cc1.O=C1OC(Cc2ccc(Cl)c(F)c2)c2nc(Cl)nc(-c3ccco3)c21.O=C1OC(Cc2ccccc2Cl)c2nc(Cl)nc(-c3ccco3)c21
• InChI: InChI=1S/C18H13ClN2O5S.C18H11ClN2O5.C18H13ClN2O3.C17H9Cl2FN2O3.C17H10Cl2N2O3/c1-27(23,24)11-6-4-10(5-7-11)9-13-16-14(17(22)26-13)15(20-18(19)21-16)12-3-2-8-25-12;19-18-20-14(11-2-1-7-25-11)13-15(21-18)12(26-17(13)24)8-9-3-5-10(6-4-9)16(22)23;1-10-4-6-11(7-5-10)9-13-16-14(17(22)24-13)15(20-18(19)21-16)12-3-2-8-23-12;18-9-4-3-8(6-10(9)20)7-12-15-13(16(23)25-12)14(21-17(19)22-15)11-2-1-5-24-11;18-10-5-2-1-4-9(10)8-12-15-13(16(22)24-12)14(20-17(19)21-15)11-6-3-7-23-11/h2-8,13H,9H2,1H3;1-7,12H,8H2,(H,22,23);2-8,13H,9H2,1H3;1-6,12H,7H2;1-7,12H,8H2
• InChIKey: AMUTUKJLJNTSST-UHFFFAOYSA-N
• XLogP: 20.08
• TPSA: 397.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 28
• Rotatable Bonds: 17
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1856.70
LogP ≤ 5	20.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-[(4-chloro-3-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;2-chloro-7-[(2-chlorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;2-chloro-4-(furan-2-yl)-7-[(4-methylphenyl)methyl]-7H-furo[3,4-d]pyrimidin-5-one;2-chloro-4-(furan-2-yl)-7-[(4-methylsulfonylphenyl)methyl]-7H-furo[3,4-d]pyrimidin-5-one;4-[[2-chloro-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]benzoic acid?

The IUPAC name of 2-chloro-7-[(4-chloro-3-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;2-chloro-7-[(2-chlorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;2-chloro-4-(furan-2-yl)-7-[(4-methylphenyl)methyl]-7H-furo[3,4-d]pyrimidin-5-one;2-chloro-4-(furan-2-yl)-7-[(4-methylsulfonylphenyl)methyl]-7H-furo[3,4-d]pyrimidin-5-one;4-[[2-chloro-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]benzoic acid (CID 157165084) is 2-chloro-7-[(4-chloro-3-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;2-chloro-7-[(2-chlorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;2-chloro-4-(furan-2-yl)-7-[(4-methylphenyl)methyl]-7H-furo[3,4-d]pyrimidin-5-one;2-chloro-4-(furan-2-yl)-7-[(4-methylsulfonylphenyl)methyl]-7H-furo[3,4-d]pyrimidin-5-one;4-[[2-chloro-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]benzoic acid.

What is the SMILES notation for 2-chloro-7-[(4-chloro-3-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;2-chloro-7-[(2-chlorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;2-chloro-4-(furan-2-yl)-7-[(4-methylphenyl)methyl]-7H-furo[3,4-d]pyrimidin-5-one;2-chloro-4-(furan-2-yl)-7-[(4-methylsulfonylphenyl)methyl]-7H-furo[3,4-d]pyrimidin-5-one;4-[[2-chloro-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]benzoic acid?

The canonical SMILES for 2-chloro-7-[(4-chloro-3-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;2-chloro-7-[(2-chlorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;2-chloro-4-(furan-2-yl)-7-[(4-methylphenyl)methyl]-7H-furo[3,4-d]pyrimidin-5-one;2-chloro-4-(furan-2-yl)-7-[(4-methylsulfonylphenyl)methyl]-7H-furo[3,4-d]pyrimidin-5-one;4-[[2-chloro-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]benzoic acid is CS(=O)(=O)c1ccc(CC2OC(=O)c3c(-c4ccco4)nc(Cl)nc32)cc1.Cc1ccc(CC2OC(=O)c3c(-c4ccco4)nc(Cl)nc32)cc1.O=C(O)c1ccc(CC2OC(=O)c3c(-c4ccco4)nc(Cl)nc32)cc1.O=C1OC(Cc2ccc(Cl)c(F)c2)c2nc(Cl)nc(-c3ccco3)c21.O=C1OC(Cc2ccccc2Cl)c2nc(Cl)nc(-c3ccco3)c21.

What is the InChIKey of 2-chloro-7-[(4-chloro-3-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;2-chloro-7-[(2-chlorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;2-chloro-4-(furan-2-yl)-7-[(4-methylphenyl)methyl]-7H-furo[3,4-d]pyrimidin-5-one;2-chloro-4-(furan-2-yl)-7-[(4-methylsulfonylphenyl)methyl]-7H-furo[3,4-d]pyrimidin-5-one;4-[[2-chloro-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]benzoic acid?

The InChIKey is AMUTUKJLJNTSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O5S.C18H11ClN2O5.C18H13ClN2O3.C17H9Cl2FN2O3.C17H10Cl2N2O3/c1-27(23,24)11-6-4-10(5-7-11)9-13-16-14(17(22)26-13)15(20-18(19)21-16)12-3-2-8-25-12;19-18-20-14(11-2-1-7-25-11)13-15(21-18)12(26-17(13)24)8-9-3-5-10(6-4-9)16(22)23;1-10-4-6-11(7-5-10)9-13-16-14(17(22)24-13)15(20-18(19)21-16)12-3-2-8-23-12;18-9-4-3-8(6-10(9)20)7-12-15-13(16(23)25-12)14(21-17(19)22-15)11-2-1-5-24-11;18-10-5-2-1-4-9(10)8-12-15-13(16(22)24-12)14(20-17(19)21-15)11-6-3-7-23-11/h2-8,13H,9H2,1H3;1-7,12H,8H2,(H,22,23);2-8,13H,9H2,1H3;1-6,12H,7H2;1-7,12H,8H2.

What are the key properties of 2-chloro-7-[(4-chloro-3-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;2-chloro-7-[(2-chlorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;2-chloro-4-(furan-2-yl)-7-[(4-methylphenyl)methyl]-7H-furo[3,4-d]pyrimidin-5-one;2-chloro-4-(furan-2-yl)-7-[(4-methylsulfonylphenyl)methyl]-7H-furo[3,4-d]pyrimidin-5-one;4-[[2-chloro-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]benzoic acid?

2-chloro-7-[(4-chloro-3-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;2-chloro-7-[(2-chlorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;2-chloro-4-(furan-2-yl)-7-[(4-methylphenyl)methyl]-7H-furo[3,4-d]pyrimidin-5-one;2-chloro-4-(furan-2-yl)-7-[(4-methylsulfonylphenyl)methyl]-7H-furo[3,4-d]pyrimidin-5-one;4-[[2-chloro-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]benzoic acid has a molecular weight of 1856.70 g/mol, XLogP of 20.08, 17 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-7-[(4-chloro-3-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;2-chloro-7-[(2-chlorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;2-chloro-4-(furan-2-yl)-7-[(4-methylphenyl)methyl]-7H-furo[3,4-d]pyrimidin-5-one;2-chloro-4-(furan-2-yl)-7-[(4-methylsulfonylphenyl)methyl]-7H-furo[3,4-d]pyrimidin-5-one;4-[[2-chloro-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]benzoic acid is sourced from PubChem (CID 157165084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).