2-[4-[4-[4-amino-2-(4-cyclopropylbutoxy)-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid

C28H36N4O5 — CID 66546088

About 2-[4-[4-[4-amino-2-(4-cyclopropylbutoxy)-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[4-amino-2-(4-cyclopropylbutoxy)-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 66546088) has the molecular formula C28H36N4O5 and a molecular weight of 508.62 g/mol. Its IUPAC name is 2-[4-[4-[4-amino-2-(4-cyclopropylbutoxy)-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[4-amino-2-(4-cyclopropylbutoxy)-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid
• PubChem CID: 66546088
• Molecular Formula: C28H36N4O5
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.27
• IUPAC Name: 2-[4-[4-[4-amino-2-(4-cyclopropylbutoxy)-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid
• SMILES: Nc1nc(OCCCCC2CC2)nc2c1C(=O)N(c1ccc(C3CCC(CC(=O)O)CC3)cc1)CCO2
• InChI: InChI=1S/C28H36N4O5/c29-25-24-26(31-28(30-25)37-15-2-1-3-18-4-5-18)36-16-14-32(27(24)35)22-12-10-21(11-13-22)20-8-6-19(7-9-20)17-23(33)34/h10-13,18-20H,1-9,14-17H2,(H,33,34)(H2,29,30,31)
• InChIKey: WCUGSXGQHASKLI-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 127.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
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 2-[4-[4-[4-amino-2-(4-cyclopropylbutoxy)-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid?

The IUPAC name of 2-[4-[4-[4-amino-2-(4-cyclopropylbutoxy)-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid (CID 66546088) is 2-[4-[4-[4-amino-2-(4-cyclopropylbutoxy)-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid.

What is the SMILES notation for 2-[4-[4-[4-amino-2-(4-cyclopropylbutoxy)-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid?

The canonical SMILES for 2-[4-[4-[4-amino-2-(4-cyclopropylbutoxy)-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid is Nc1nc(OCCCCC2CC2)nc2c1C(=O)N(c1ccc(C3CCC(CC(=O)O)CC3)cc1)CCO2.

What is the InChIKey of 2-[4-[4-[4-amino-2-(4-cyclopropylbutoxy)-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid?

The InChIKey is WCUGSXGQHASKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O5/c29-25-24-26(31-28(30-25)37-15-2-1-3-18-4-5-18)36-16-14-32(27(24)35)22-12-10-21(11-13-22)20-8-6-19(7-9-20)17-23(33)34/h10-13,18-20H,1-9,14-17H2,(H,33,34)(H2,29,30,31).

What are the key properties of 2-[4-[4-[4-amino-2-(4-cyclopropylbutoxy)-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid?

2-[4-[4-[4-amino-2-(4-cyclopropylbutoxy)-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 508.62 g/mol, XLogP of 4.81, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-amino-2-(4-cyclopropylbutoxy)-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 66546088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).