3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one

C27H38ClFN6O2 — CID 18444876

About 3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one

3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 18444876) has the molecular formula C27H38ClFN6O2 and a molecular weight of 533.09 g/mol. Its IUPAC name is 3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 18444876
• Molecular Formula: C27H38ClFN6O2
• Molecular Weight: 533.09 g/mol
• Exact Mass: 532.27
• IUPAC Name: 3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: CCOc1ccc(Cl)c(N2Cc3cnc(NCCCCN(CC)CC)nc3N(C3CCCC3)C2=O)c1F
• InChI: InChI=1S/C27H38ClFN6O2/c1-4-33(5-2)16-10-9-15-30-26-31-17-19-18-34(24-21(28)13-14-22(23(24)29)37-6-3)27(36)35(25(19)32-26)20-11-7-8-12-20/h13-14,17,20H,4-12,15-16,18H2,1-3H3,(H,30,31,32)
• InChIKey: HZOUOPNETUWFFK-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 73.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.09
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of 3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 18444876) is 3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

What is the SMILES notation for 3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The canonical SMILES for 3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one is CCOc1ccc(Cl)c(N2Cc3cnc(NCCCCN(CC)CC)nc3N(C3CCCC3)C2=O)c1F.

What is the InChIKey of 3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The InChIKey is HZOUOPNETUWFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38ClFN6O2/c1-4-33(5-2)16-10-9-15-30-26-31-17-19-18-34(24-21(28)13-14-22(23(24)29)37-6-3)27(36)35(25(19)32-26)20-11-7-8-12-20/h13-14,17,20H,4-12,15-16,18H2,1-3H3,(H,30,31,32).

What are the key properties of 3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one?

3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 533.09 g/mol, XLogP of 6.09, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 18444876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).