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

C32H38N6O5S — CID 11963547

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

N-[2-[[2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-4-yl]amino]ethyl]naphthalene-2-sulfonamide (PubChem CID 11963547) has the molecular formula C32H38N6O5S and a molecular weight of 618.76 g/mol. Its IUPAC name is N-[2-[[2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-4-yl]amino]ethyl]naphthalene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[2-[[2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-4-yl]amino]ethyl]naphthalene-2-sulfonamide
• PubChem CID: 11963547
• Molecular Formula: C32H38N6O5S
• Molecular Weight: 618.76 g/mol
• Exact Mass: 618.26
• IUPAC Name: N-[2-[[2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-4-yl]amino]ethyl]naphthalene-2-sulfonamide
• SMILES: CCc1nc(N)nc(NCCNS(=O)(=O)c2ccc3ccccc3c2)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(C)O2
• InChI: InChI=1S/C32H38N6O5S/c1-5-25-28(23-12-14-27-26(20-23)38(17-8-18-42-4)30(39)32(2,3)43-27)29(37-31(33)36-25)34-15-16-35-44(40,41)24-13-11-21-9-6-7-10-22(21)19-24/h6-7,9-14,19-20,35H,5,8,15-18H2,1-4H3,(H3,33,34,36,37)
• InChIKey: RRWBDAPAGFVYPT-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 148.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.76
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[[2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-4-yl]amino]ethyl]naphthalene-2-sulfonamide (CID 11963547) is N-[2-[[2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-4-yl]amino]ethyl]naphthalene-2-sulfonamide.

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

The canonical SMILES for N-[2-[[2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-4-yl]amino]ethyl]naphthalene-2-sulfonamide is CCc1nc(N)nc(NCCNS(=O)(=O)c2ccc3ccccc3c2)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(C)O2.

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

The InChIKey is RRWBDAPAGFVYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O5S/c1-5-25-28(23-12-14-27-26(20-23)38(17-8-18-42-4)30(39)32(2,3)43-27)29(37-31(33)36-25)34-15-16-35-44(40,41)24-13-11-21-9-6-7-10-22(21)19-24/h6-7,9-14,19-20,35H,5,8,15-18H2,1-4H3,(H3,33,34,36,37).

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

N-[2-[[2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-4-yl]amino]ethyl]naphthalene-2-sulfonamide has a molecular weight of 618.76 g/mol, XLogP of 4.37, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-4-yl]amino]ethyl]naphthalene-2-sulfonamide is sourced from PubChem (CID 11963547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).