[(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(4-fluoroanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium

C36H40Cl2FN10O6+ — CID 135317266

About [(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(4-fluoroanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium

[(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(4-fluoroanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium (PubChem CID 135317266) has the molecular formula C36H40Cl2FN10O6+ and a molecular weight of 798.68 g/mol. Its IUPAC name is [(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(4-fluoroanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium.

Molecular Properties

• Compound Name: [(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(4-fluoroanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium
• PubChem CID: 135317266
• Molecular Formula: C36H40Cl2FN10O6+
• Molecular Weight: 798.68 g/mol
• Exact Mass: 797.25
• IUPAC Name: [(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(4-fluoroanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium
• SMILES: COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccc(F)cc4)nc3N(C3CCN(C(=O)/C=C/C[N+](C)(C)Cc4c([N+](=O)[O-])ncn4C)CC3)C2=O)c1Cl
• InChI: InChI=1S/C36H40Cl2FN10O6/c1-44-21-41-34(48(52)53)26(44)20-49(2,3)16-6-7-29(50)45-14-12-25(13-15-45)47-33-22(18-40-35(43-33)42-24-10-8-23(39)9-11-24)19-46(36(47)51)32-30(37)27(54-4)17-28(55-5)31(32)38/h6-11,17-18,21,25H,12-16,19-20H2,1-5H3,(H,40,42,43)/q+1/b7-6+
• InChIKey: IBXWSGFYWFJLIV-VOTSOKGWSA-N
• XLogP: 6.10
• TPSA: 161.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.68
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(4-fluoroanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium?

The IUPAC name of [(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(4-fluoroanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium (CID 135317266) is [(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(4-fluoroanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium.

What is the SMILES notation for [(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(4-fluoroanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium?

The canonical SMILES for [(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(4-fluoroanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium is COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccc(F)cc4)nc3N(C3CCN(C(=O)/C=C/C[N+](C)(C)Cc4c([N+](=O)[O-])ncn4C)CC3)C2=O)c1Cl.

What is the InChIKey of [(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(4-fluoroanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium?

The InChIKey is IBXWSGFYWFJLIV-VOTSOKGWSA-N. The full InChI is InChI=1S/C36H40Cl2FN10O6/c1-44-21-41-34(48(52)53)26(44)20-49(2,3)16-6-7-29(50)45-14-12-25(13-15-45)47-33-22(18-40-35(43-33)42-24-10-8-23(39)9-11-24)19-46(36(47)51)32-30(37)27(54-4)17-28(55-5)31(32)38/h6-11,17-18,21,25H,12-16,19-20H2,1-5H3,(H,40,42,43)/q+1/b7-6+.

What are the key properties of [(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(4-fluoroanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium?

[(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(4-fluoroanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium has a molecular weight of 798.68 g/mol, XLogP of 6.10, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(4-fluoroanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium is sourced from PubChem (CID 135317266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).