[(E)-4-[[4-(3,4-dichloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[[3-methyl-5-nitro-2-(trifluoromethyl)imidazol-4-yl]methyl]azanium

C25H23Cl2F3N9O3+ — CID 88851626

About [(E)-4-[[4-(3,4-dichloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[[3-methyl-5-nitro-2-(trifluoromethyl)imidazol-4-yl]methyl]azanium

[(E)-4-[[4-(3,4-dichloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[[3-methyl-5-nitro-2-(trifluoromethyl)imidazol-4-yl]methyl]azanium (PubChem CID 88851626) has the molecular formula C25H23Cl2F3N9O3+ and a molecular weight of 625.42 g/mol. Its IUPAC name is [(E)-4-[[4-(3,4-dichloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[[3-methyl-5-nitro-2-(trifluoromethyl)imidazol-4-yl]methyl]azanium.

Molecular Properties

• Compound Name: [(E)-4-[[4-(3,4-dichloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[[3-methyl-5-nitro-2-(trifluoromethyl)imidazol-4-yl]methyl]azanium
• PubChem CID: 88851626
• Molecular Formula: C25H23Cl2F3N9O3+
• Molecular Weight: 625.42 g/mol
• Exact Mass: 624.12
• IUPAC Name: [(E)-4-[[4-(3,4-dichloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[[3-methyl-5-nitro-2-(trifluoromethyl)imidazol-4-yl]methyl]azanium
• SMILES: Cn1c(C(F)(F)F)nc([N+](=O)[O-])c1C[N+](C)(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cn1
• InChI: InChI=1S/C25H22Cl2F3N9O3/c1-37-19(23(38(41)42)36-24(37)25(28,29)30)12-39(2,3)8-4-5-21(40)35-20-10-15-18(11-31-20)32-13-33-22(15)34-14-6-7-16(26)17(27)9-14/h4-7,9-11,13H,8,12H2,1-3H3,(H-,31,32,33,34,35,40)/p+1/b5-4+
• InChIKey: YXTRTRPMMWQVKX-SNAWJCMRSA-O
• XLogP: 5.51
• TPSA: 140.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.42
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-4-[[4-(3,4-dichloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[[3-methyl-5-nitro-2-(trifluoromethyl)imidazol-4-yl]methyl]azanium?

The IUPAC name of [(E)-4-[[4-(3,4-dichloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[[3-methyl-5-nitro-2-(trifluoromethyl)imidazol-4-yl]methyl]azanium (CID 88851626) is [(E)-4-[[4-(3,4-dichloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[[3-methyl-5-nitro-2-(trifluoromethyl)imidazol-4-yl]methyl]azanium.

What is the SMILES notation for [(E)-4-[[4-(3,4-dichloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[[3-methyl-5-nitro-2-(trifluoromethyl)imidazol-4-yl]methyl]azanium?

The canonical SMILES for [(E)-4-[[4-(3,4-dichloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[[3-methyl-5-nitro-2-(trifluoromethyl)imidazol-4-yl]methyl]azanium is Cn1c(C(F)(F)F)nc([N+](=O)[O-])c1C[N+](C)(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cn1.

What is the InChIKey of [(E)-4-[[4-(3,4-dichloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[[3-methyl-5-nitro-2-(trifluoromethyl)imidazol-4-yl]methyl]azanium?

The InChIKey is YXTRTRPMMWQVKX-SNAWJCMRSA-O. The full InChI is InChI=1S/C25H22Cl2F3N9O3/c1-37-19(23(38(41)42)36-24(37)25(28,29)30)12-39(2,3)8-4-5-21(40)35-20-10-15-18(11-31-20)32-13-33-22(15)34-14-6-7-16(26)17(27)9-14/h4-7,9-11,13H,8,12H2,1-3H3,(H-,31,32,33,34,35,40)/p+1/b5-4+.

What are the key properties of [(E)-4-[[4-(3,4-dichloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[[3-methyl-5-nitro-2-(trifluoromethyl)imidazol-4-yl]methyl]azanium?

[(E)-4-[[4-(3,4-dichloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[[3-methyl-5-nitro-2-(trifluoromethyl)imidazol-4-yl]methyl]azanium has a molecular weight of 625.42 g/mol, XLogP of 5.51, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-4-[[4-(3,4-dichloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[[3-methyl-5-nitro-2-(trifluoromethyl)imidazol-4-yl]methyl]azanium is sourced from PubChem (CID 88851626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).