2-[4-(difluoromethylsulfanyl)anilino]-9-methyl-3-[(4-nitrophenyl)iminomethyl]pyrido[1,2-a]pyrimidin-4-one

C23H17F2N5O3S — CID 21235720

About 2-[4-(difluoromethylsulfanyl)anilino]-9-methyl-3-[(4-nitrophenyl)iminomethyl]pyrido[1,2-a]pyrimidin-4-one

2-[4-(difluoromethylsulfanyl)anilino]-9-methyl-3-[(4-nitrophenyl)iminomethyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 21235720) has the molecular formula C23H17F2N5O3S and a molecular weight of 481.48 g/mol. Its IUPAC name is 2-[4-(difluoromethylsulfanyl)anilino]-9-methyl-3-[(4-nitrophenyl)iminomethyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[4-(difluoromethylsulfanyl)anilino]-9-methyl-3-[(4-nitrophenyl)iminomethyl]pyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 21235720
• Molecular Formula: C23H17F2N5O3S
• Molecular Weight: 481.48 g/mol
• Exact Mass: 481.10
• IUPAC Name: 2-[4-(difluoromethylsulfanyl)anilino]-9-methyl-3-[(4-nitrophenyl)iminomethyl]pyrido[1,2-a]pyrimidin-4-one
• SMILES: Cc1cccn2c(=O)c(/C=N/c3ccc([N+](=O)[O-])cc3)c(Nc3ccc(SC(F)F)cc3)nc12
• InChI: InChI=1S/C23H17F2N5O3S/c1-14-3-2-12-29-21(14)28-20(27-16-6-10-18(11-7-16)34-23(24)25)19(22(29)31)13-26-15-4-8-17(9-5-15)30(32)33/h2-13,23,27H,1H3/b26-13+
• InChIKey: BHMMQWXOZNAIGK-LGJNPRDNSA-N
• XLogP: 5.72
• TPSA: 101.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.48
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 2-[4-(difluoromethylsulfanyl)anilino]-9-methyl-3-[(4-nitrophenyl)iminomethyl]pyrido[1,2-a]pyrimidin-4-one?

The IUPAC name of 2-[4-(difluoromethylsulfanyl)anilino]-9-methyl-3-[(4-nitrophenyl)iminomethyl]pyrido[1,2-a]pyrimidin-4-one (CID 21235720) is 2-[4-(difluoromethylsulfanyl)anilino]-9-methyl-3-[(4-nitrophenyl)iminomethyl]pyrido[1,2-a]pyrimidin-4-one.

What is the SMILES notation for 2-[4-(difluoromethylsulfanyl)anilino]-9-methyl-3-[(4-nitrophenyl)iminomethyl]pyrido[1,2-a]pyrimidin-4-one?

The canonical SMILES for 2-[4-(difluoromethylsulfanyl)anilino]-9-methyl-3-[(4-nitrophenyl)iminomethyl]pyrido[1,2-a]pyrimidin-4-one is Cc1cccn2c(=O)c(/C=N/c3ccc([N+](=O)[O-])cc3)c(Nc3ccc(SC(F)F)cc3)nc12.

What is the InChIKey of 2-[4-(difluoromethylsulfanyl)anilino]-9-methyl-3-[(4-nitrophenyl)iminomethyl]pyrido[1,2-a]pyrimidin-4-one?

The InChIKey is BHMMQWXOZNAIGK-LGJNPRDNSA-N. The full InChI is InChI=1S/C23H17F2N5O3S/c1-14-3-2-12-29-21(14)28-20(27-16-6-10-18(11-7-16)34-23(24)25)19(22(29)31)13-26-15-4-8-17(9-5-15)30(32)33/h2-13,23,27H,1H3/b26-13+.

What are the key properties of 2-[4-(difluoromethylsulfanyl)anilino]-9-methyl-3-[(4-nitrophenyl)iminomethyl]pyrido[1,2-a]pyrimidin-4-one?

2-[4-(difluoromethylsulfanyl)anilino]-9-methyl-3-[(4-nitrophenyl)iminomethyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 481.48 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(difluoromethylsulfanyl)anilino]-9-methyl-3-[(4-nitrophenyl)iminomethyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 21235720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).