2-[4-[4-[4-amino-5-oxo-2-(3-propan-2-yloxypropoxy)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid

C27H36N4O6 — CID 66548048

About 2-[4-[4-[4-amino-5-oxo-2-(3-propan-2-yloxypropoxy)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[4-amino-5-oxo-2-(3-propan-2-yloxypropoxy)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 66548048) has the molecular formula C27H36N4O6 and a molecular weight of 512.61 g/mol. Its IUPAC name is 2-[4-[4-[4-amino-5-oxo-2-(3-propan-2-yloxypropoxy)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[4-amino-5-oxo-2-(3-propan-2-yloxypropoxy)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid
• PubChem CID: 66548048
• Molecular Formula: C27H36N4O6
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.26
• IUPAC Name: 2-[4-[4-[4-amino-5-oxo-2-(3-propan-2-yloxypropoxy)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid
• SMILES: CC(C)OCCCOc1nc(N)c2c(n1)OCCN(c1ccc(C3CCC(CC(=O)O)CC3)cc1)C2=O
• InChI: InChI=1S/C27H36N4O6/c1-17(2)35-13-3-14-37-27-29-24(28)23-25(30-27)36-15-12-31(26(23)34)21-10-8-20(9-11-21)19-6-4-18(5-7-19)16-22(32)33/h8-11,17-19H,3-7,12-16H2,1-2H3,(H,32,33)(H2,28,29,30)
• InChIKey: XWOGUTFUZQUNOC-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 137.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-5-oxo-2-(3-propan-2-yloxypropoxy)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid?

The IUPAC name of 2-[4-[4-[4-amino-5-oxo-2-(3-propan-2-yloxypropoxy)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid (CID 66548048) is 2-[4-[4-[4-amino-5-oxo-2-(3-propan-2-yloxypropoxy)-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-5-oxo-2-(3-propan-2-yloxypropoxy)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid?

The canonical SMILES for 2-[4-[4-[4-amino-5-oxo-2-(3-propan-2-yloxypropoxy)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid is CC(C)OCCCOc1nc(N)c2c(n1)OCCN(c1ccc(C3CCC(CC(=O)O)CC3)cc1)C2=O.

What is the InChIKey of 2-[4-[4-[4-amino-5-oxo-2-(3-propan-2-yloxypropoxy)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid?

The InChIKey is XWOGUTFUZQUNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O6/c1-17(2)35-13-3-14-37-27-29-24(28)23-25(30-27)36-15-12-31(26(23)34)21-10-8-20(9-11-21)19-6-4-18(5-7-19)16-22(32)33/h8-11,17-19H,3-7,12-16H2,1-2H3,(H,32,33)(H2,28,29,30).

What are the key properties of 2-[4-[4-[4-amino-5-oxo-2-(3-propan-2-yloxypropoxy)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid?

2-[4-[4-[4-amino-5-oxo-2-(3-propan-2-yloxypropoxy)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 512.61 g/mol, XLogP of 4.04, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-amino-5-oxo-2-(3-propan-2-yloxypropoxy)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 66548048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).