4-amino-N-[2-[2-[[2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-4-yl]amino]ethyl]phenyl]-3-methoxybenzamide

C36H43N7O5 — CID 23644728

About 4-amino-N-[2-[2-[[2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-4-yl]amino]ethyl]phenyl]-3-methoxybenzamide

4-amino-N-[2-[2-[[2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-4-yl]amino]ethyl]phenyl]-3-methoxybenzamide (PubChem CID 23644728) has the molecular formula C36H43N7O5 and a molecular weight of 653.78 g/mol. Its IUPAC name is 4-amino-N-[2-[2-[[2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-4-yl]amino]ethyl]phenyl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: 4-amino-N-[2-[2-[[2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-4-yl]amino]ethyl]phenyl]-3-methoxybenzamide
• PubChem CID: 23644728
• Molecular Formula: C36H43N7O5
• Molecular Weight: 653.78 g/mol
• Exact Mass: 653.33
• IUPAC Name: 4-amino-N-[2-[2-[[2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-4-yl]amino]ethyl]phenyl]-3-methoxybenzamide
• SMILES: CCc1nc(N)nc(NCCc2ccccc2NC(=O)c2ccc(N)c(OC)c2)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(C)O2
• InChI: InChI=1S/C36H43N7O5/c1-6-26-31(23-13-15-29-28(20-23)43(18-9-19-46-4)34(45)36(2,3)48-29)32(42-35(38)41-26)39-17-16-22-10-7-8-11-27(22)40-33(44)24-12-14-25(37)30(21-24)47-5/h7-8,10-15,20-21H,6,9,16-19,37H2,1-5H3,(H,40,44)(H3,38,39,41,42)
• InChIKey: SQXBOADNRXSHPF-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 166.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.78
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-[2-[[2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-4-yl]amino]ethyl]phenyl]-3-methoxybenzamide?

The IUPAC name of 4-amino-N-[2-[2-[[2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-4-yl]amino]ethyl]phenyl]-3-methoxybenzamide (CID 23644728) is 4-amino-N-[2-[2-[[2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-4-yl]amino]ethyl]phenyl]-3-methoxybenzamide.

What is the SMILES notation for 4-amino-N-[2-[2-[[2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-4-yl]amino]ethyl]phenyl]-3-methoxybenzamide?

The canonical SMILES for 4-amino-N-[2-[2-[[2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-4-yl]amino]ethyl]phenyl]-3-methoxybenzamide is CCc1nc(N)nc(NCCc2ccccc2NC(=O)c2ccc(N)c(OC)c2)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(C)O2.

What is the InChIKey of 4-amino-N-[2-[2-[[2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-4-yl]amino]ethyl]phenyl]-3-methoxybenzamide?

The InChIKey is SQXBOADNRXSHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N7O5/c1-6-26-31(23-13-15-29-28(20-23)43(18-9-19-46-4)34(45)36(2,3)48-29)32(42-35(38)41-26)39-17-16-22-10-7-8-11-27(22)40-33(44)24-12-14-25(37)30(21-24)47-5/h7-8,10-15,20-21H,6,9,16-19,37H2,1-5H3,(H,40,44)(H3,38,39,41,42).

What are the key properties of 4-amino-N-[2-[2-[[2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-4-yl]amino]ethyl]phenyl]-3-methoxybenzamide?

4-amino-N-[2-[2-[[2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-4-yl]amino]ethyl]phenyl]-3-methoxybenzamide has a molecular weight of 653.78 g/mol, XLogP of 5.33, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[2-[2-[[2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-4-yl]amino]ethyl]phenyl]-3-methoxybenzamide is sourced from PubChem (CID 23644728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).