3-[6-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl]propyl hydrogen carbonate

C25H21Cl2N3O5 — CID 118886841

About 3-[6-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl]propyl hydrogen carbonate

3-[6-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl]propyl hydrogen carbonate (PubChem CID 118886841) has the molecular formula C25H21Cl2N3O5 and a molecular weight of 514.37 g/mol. Its IUPAC name is 3-[6-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl]propyl hydrogen carbonate.

Molecular Properties

• Compound Name: 3-[6-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl]propyl hydrogen carbonate
• PubChem CID: 118886841
• Molecular Formula: C25H21Cl2N3O5
• Molecular Weight: 514.37 g/mol
• Exact Mass: 513.09
• IUPAC Name: 3-[6-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl]propyl hydrogen carbonate
• SMILES: Cn1c(=O)n(CCCOC(=O)O)c(=O)c2c(Cc3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)ncc21
• InChI: InChI=1S/C25H21Cl2N3O5/c1-29-20-14-28-22(16-5-9-18(27)10-6-16)19(13-15-3-7-17(26)8-4-15)21(20)23(31)30(24(29)32)11-2-12-35-25(33)34/h3-10,14H,2,11-13H2,1H3,(H,33,34)
• InChIKey: IHUXVUIBMQSDNX-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 103.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.37
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl]propyl hydrogen carbonate?

The IUPAC name of 3-[6-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl]propyl hydrogen carbonate (CID 118886841) is 3-[6-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl]propyl hydrogen carbonate.

What is the SMILES notation for 3-[6-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl]propyl hydrogen carbonate?

The canonical SMILES for 3-[6-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl]propyl hydrogen carbonate is Cn1c(=O)n(CCCOC(=O)O)c(=O)c2c(Cc3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)ncc21.

What is the InChIKey of 3-[6-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl]propyl hydrogen carbonate?

The InChIKey is IHUXVUIBMQSDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N3O5/c1-29-20-14-28-22(16-5-9-18(27)10-6-16)19(13-15-3-7-17(26)8-4-15)21(20)23(31)30(24(29)32)11-2-12-35-25(33)34/h3-10,14H,2,11-13H2,1H3,(H,33,34).

What are the key properties of 3-[6-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl]propyl hydrogen carbonate?

3-[6-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl]propyl hydrogen carbonate has a molecular weight of 514.37 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl]propyl hydrogen carbonate is sourced from PubChem (CID 118886841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).