9,10-dimethyl-3-[2-[[(Z)-1-methylsulfanyl-2-nitroethenyl]amino]ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

C28H33N5O3S — CID 71078634

About 9,10-dimethyl-3-[2-[[(Z)-1-methylsulfanyl-2-nitroethenyl]amino]ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

9,10-dimethyl-3-[2-[[(Z)-1-methylsulfanyl-2-nitroethenyl]amino]ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 71078634) has the molecular formula C28H33N5O3S and a molecular weight of 519.67 g/mol. Its IUPAC name is 9,10-dimethyl-3-[2-[[(Z)-1-methylsulfanyl-2-nitroethenyl]amino]ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

• Compound Name: 9,10-dimethyl-3-[2-[[(Z)-1-methylsulfanyl-2-nitroethenyl]amino]ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
• PubChem CID: 71078634
• Molecular Formula: C28H33N5O3S
• Molecular Weight: 519.67 g/mol
• Exact Mass: 519.23
• IUPAC Name: 9,10-dimethyl-3-[2-[[(Z)-1-methylsulfanyl-2-nitroethenyl]amino]ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
• SMILES: CS/C(=C\[N+](=O)[O-])NCCn1c(=O)n2c(c/c1=N\c1c(C)cc(C)cc1C)-c1cc(C)c(C)cc1CC2
• InChI: InChI=1S/C28H33N5O3S/c1-17-11-20(4)27(21(5)12-17)30-25-15-24-23-14-19(3)18(2)13-22(23)7-9-31(24)28(34)32(25)10-8-29-26(37-6)16-33(35)36/h11-16,29H,7-10H2,1-6H3/b26-16-,30-25+
• InChIKey: JVFZUYQIUCCCII-MNTICZLRSA-N
• XLogP: 4.68
• TPSA: 94.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.67
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,10-dimethyl-3-[2-[[(Z)-1-methylsulfanyl-2-nitroethenyl]amino]ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?

The IUPAC name of 9,10-dimethyl-3-[2-[[(Z)-1-methylsulfanyl-2-nitroethenyl]amino]ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 71078634) is 9,10-dimethyl-3-[2-[[(Z)-1-methylsulfanyl-2-nitroethenyl]amino]ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

What is the SMILES notation for 9,10-dimethyl-3-[2-[[(Z)-1-methylsulfanyl-2-nitroethenyl]amino]ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?

The canonical SMILES for 9,10-dimethyl-3-[2-[[(Z)-1-methylsulfanyl-2-nitroethenyl]amino]ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is CS/C(=C\[N+](=O)[O-])NCCn1c(=O)n2c(c/c1=N\c1c(C)cc(C)cc1C)-c1cc(C)c(C)cc1CC2.

What is the InChIKey of 9,10-dimethyl-3-[2-[[(Z)-1-methylsulfanyl-2-nitroethenyl]amino]ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?

The InChIKey is JVFZUYQIUCCCII-MNTICZLRSA-N. The full InChI is InChI=1S/C28H33N5O3S/c1-17-11-20(4)27(21(5)12-17)30-25-15-24-23-14-19(3)18(2)13-22(23)7-9-31(24)28(34)32(25)10-8-29-26(37-6)16-33(35)36/h11-16,29H,7-10H2,1-6H3/b26-16-,30-25+.

What are the key properties of 9,10-dimethyl-3-[2-[[(Z)-1-methylsulfanyl-2-nitroethenyl]amino]ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?

9,10-dimethyl-3-[2-[[(Z)-1-methylsulfanyl-2-nitroethenyl]amino]ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 519.67 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9,10-dimethyl-3-[2-[[(Z)-1-methylsulfanyl-2-nitroethenyl]amino]ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 71078634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).