1-[2-[9,10-dimethoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-1-nitroguanidine

C26H31N7O5 — CID 91076019

About 1-[2-[9,10-dimethoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-1-nitroguanidine

1-[2-[9,10-dimethoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-1-nitroguanidine (PubChem CID 91076019) has the molecular formula C26H31N7O5 and a molecular weight of 521.58 g/mol. Its IUPAC name is 1-[2-[9,10-dimethoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-1-nitroguanidine.

Molecular Properties

• Compound Name: 1-[2-[9,10-dimethoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-1-nitroguanidine
• PubChem CID: 91076019
• Molecular Formula: C26H31N7O5
• Molecular Weight: 521.58 g/mol
• Exact Mass: 521.24
• IUPAC Name: 1-[2-[9,10-dimethoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-1-nitroguanidine
• SMILES: [H]/N=C(\N)N(CCn1c(=O)n2c(c/c1=N\c1c(C)cc(C)cc1C)-c1cc(OC)c(OC)cc1CC2)[N+](=O)[O-]
• InChI: InChI=1S/C26H31N7O5/c1-15-10-16(2)24(17(3)11-15)29-23-14-20-19-13-22(38-5)21(37-4)12-18(19)6-7-30(20)26(34)31(23)8-9-32(25(27)28)33(35)36/h10-14H,6-9H2,1-5H3,(H3,27,28)/b29-23+
• InChIKey: KDQXMRNNDMXQGJ-BYNJWEBRSA-N
• XLogP: 2.43
• TPSA: 154.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.58
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[9,10-dimethoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-1-nitroguanidine?

The IUPAC name of 1-[2-[9,10-dimethoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-1-nitroguanidine (CID 91076019) is 1-[2-[9,10-dimethoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-1-nitroguanidine.

What is the SMILES notation for 1-[2-[9,10-dimethoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-1-nitroguanidine?

The canonical SMILES for 1-[2-[9,10-dimethoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-1-nitroguanidine is [H]/N=C(\N)N(CCn1c(=O)n2c(c/c1=N\c1c(C)cc(C)cc1C)-c1cc(OC)c(OC)cc1CC2)[N+](=O)[O-].

What is the InChIKey of 1-[2-[9,10-dimethoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-1-nitroguanidine?

The InChIKey is KDQXMRNNDMXQGJ-BYNJWEBRSA-N. The full InChI is InChI=1S/C26H31N7O5/c1-15-10-16(2)24(17(3)11-15)29-23-14-20-19-13-22(38-5)21(37-4)12-18(19)6-7-30(20)26(34)31(23)8-9-32(25(27)28)33(35)36/h10-14H,6-9H2,1-5H3,(H3,27,28)/b29-23+.

What are the key properties of 1-[2-[9,10-dimethoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-1-nitroguanidine?

1-[2-[9,10-dimethoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-1-nitroguanidine has a molecular weight of 521.58 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[9,10-dimethoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-1-nitroguanidine is sourced from PubChem (CID 91076019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).