3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-1-ethyl-6-nitroquinazoline-2,4-dione

C25H25ClN6O6 — CID 22923434

About 3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-1-ethyl-6-nitroquinazoline-2,4-dione

3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-1-ethyl-6-nitroquinazoline-2,4-dione (PubChem CID 22923434) has the molecular formula C25H25ClN6O6 and a molecular weight of 540.96 g/mol. Its IUPAC name is 3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-1-ethyl-6-nitroquinazoline-2,4-dione.

Molecular Properties

• Compound Name: 3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-1-ethyl-6-nitroquinazoline-2,4-dione
• PubChem CID: 22923434
• Molecular Formula: C25H25ClN6O6
• Molecular Weight: 540.96 g/mol
• Exact Mass: 540.15
• IUPAC Name: 3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-1-ethyl-6-nitroquinazoline-2,4-dione
• SMILES: CCn1c(=O)n(C2CCN(c3nc(Cl)nc4cc(OC)c(OC)cc34)CC2)c(=O)c2cc([N+](=O)[O-])ccc21
• InChI: InChI=1S/C25H25ClN6O6/c1-4-30-19-6-5-15(32(35)36)11-17(19)23(33)31(25(30)34)14-7-9-29(10-8-14)22-16-12-20(37-2)21(38-3)13-18(16)27-24(26)28-22/h5-6,11-14H,4,7-10H2,1-3H3
• InChIKey: SGUQPGZUDHUFGU-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 134.62 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.96
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-1-ethyl-6-nitroquinazoline-2,4-dione?

The IUPAC name of 3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-1-ethyl-6-nitroquinazoline-2,4-dione (CID 22923434) is 3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-1-ethyl-6-nitroquinazoline-2,4-dione.

What is the SMILES notation for 3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-1-ethyl-6-nitroquinazoline-2,4-dione?

The canonical SMILES for 3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-1-ethyl-6-nitroquinazoline-2,4-dione is CCn1c(=O)n(C2CCN(c3nc(Cl)nc4cc(OC)c(OC)cc34)CC2)c(=O)c2cc([N+](=O)[O-])ccc21.

What is the InChIKey of 3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-1-ethyl-6-nitroquinazoline-2,4-dione?

The InChIKey is SGUQPGZUDHUFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O6/c1-4-30-19-6-5-15(32(35)36)11-17(19)23(33)31(25(30)34)14-7-9-29(10-8-14)22-16-12-20(37-2)21(38-3)13-18(16)27-24(26)28-22/h5-6,11-14H,4,7-10H2,1-3H3.

What are the key properties of 3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-1-ethyl-6-nitroquinazoline-2,4-dione?

3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-1-ethyl-6-nitroquinazoline-2,4-dione has a molecular weight of 540.96 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-1-ethyl-6-nitroquinazoline-2,4-dione is sourced from PubChem (CID 22923434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).