5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;1-methyl-3-[3-(methylamino)propyl]urea

C36H40Cl2N8O4 — CID 177216522

About 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;1-methyl-3-[3-(methylamino)propyl]urea

5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;1-methyl-3-[3-(methylamino)propyl]urea (PubChem CID 177216522) has the molecular formula C36H40Cl2N8O4 and a molecular weight of 719.67 g/mol. Its IUPAC name is 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;1-methyl-3-[3-(methylamino)propyl]urea.

Molecular Properties

• Compound Name: 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;1-methyl-3-[3-(methylamino)propyl]urea
• PubChem CID: 177216522
• Molecular Formula: C36H40Cl2N8O4
• Molecular Weight: 719.67 g/mol
• Exact Mass: 718.25
• IUPAC Name: 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;1-methyl-3-[3-(methylamino)propyl]urea
• SMILES: CNCCCNC(=O)NC.COc1nc(-c2cccc(-c3cccc(Nc4nccc5c4c(=O)n(C)c(=O)n5C)c3Cl)c2Cl)cc2c1CCC2
• InChI: InChI=1S/C30H25Cl2N5O3.C6H15N3O/c1-36-23-13-14-33-27(24(23)29(38)37(2)30(36)39)34-21-12-6-10-19(26(21)32)18-9-5-11-20(25(18)31)22-15-16-7-4-8-17(16)28(35-22)40-3;1-7-4-3-5-9-6(10)8-2/h5-6,9-15H,4,7-8H2,1-3H3,(H,33,34);7H,3-5H2,1-2H3,(H2,8,9,10)
• InChIKey: JGXDIGHHMLBRAB-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 144.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.67
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;1-methyl-3-[3-(methylamino)propyl]urea?

The IUPAC name of 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;1-methyl-3-[3-(methylamino)propyl]urea (CID 177216522) is 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;1-methyl-3-[3-(methylamino)propyl]urea.

What is the SMILES notation for 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;1-methyl-3-[3-(methylamino)propyl]urea?

The canonical SMILES for 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;1-methyl-3-[3-(methylamino)propyl]urea is CNCCCNC(=O)NC.COc1nc(-c2cccc(-c3cccc(Nc4nccc5c4c(=O)n(C)c(=O)n5C)c3Cl)c2Cl)cc2c1CCC2.

What is the InChIKey of 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;1-methyl-3-[3-(methylamino)propyl]urea?

The InChIKey is JGXDIGHHMLBRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Cl2N5O3.C6H15N3O/c1-36-23-13-14-33-27(24(23)29(38)37(2)30(36)39)34-21-12-6-10-19(26(21)32)18-9-5-11-20(25(18)31)22-15-16-7-4-8-17(16)28(35-22)40-3;1-7-4-3-5-9-6(10)8-2/h5-6,9-15H,4,7-8H2,1-3H3,(H,33,34);7H,3-5H2,1-2H3,(H2,8,9,10).

What are the key properties of 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;1-methyl-3-[3-(methylamino)propyl]urea?

5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;1-methyl-3-[3-(methylamino)propyl]urea has a molecular weight of 719.67 g/mol, XLogP of 5.43, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;1-methyl-3-[3-(methylamino)propyl]urea is sourced from PubChem (CID 177216522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).