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

C33H43Br3N10O6 — CID 135317153

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

[(E)-4-[4-[3-(2,6-dibromo-3,5-dimethoxyphenyl)-2-oxo-7-(propan-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium bromide (PubChem CID 135317153) has the molecular formula C33H43Br3N10O6 and a molecular weight of 915.48 g/mol. Its IUPAC name is [(E)-4-[4-[3-(2,6-dibromo-3,5-dimethoxyphenyl)-2-oxo-7-(propan-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium bromide.

Molecular Properties

• Compound Name: [(E)-4-[4-[3-(2,6-dibromo-3,5-dimethoxyphenyl)-2-oxo-7-(propan-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium bromide
• PubChem CID: 135317153
• Molecular Formula: C33H43Br3N10O6
• Molecular Weight: 915.48 g/mol
• Exact Mass: 912.09
• IUPAC Name: [(E)-4-[4-[3-(2,6-dibromo-3,5-dimethoxyphenyl)-2-oxo-7-(propan-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium bromide
• SMILES: COc1cc(OC)c(Br)c(N2Cc3cnc(NC(C)C)nc3N(C3CCN(C(=O)/C=C/C[N+](C)(C)Cc4c([N+](=O)[O-])ncn4C)CC3)C2=O)c1Br.[Br-]
• InChI: InChI=1S/C33H43Br2N10O6.BrH/c1-20(2)38-32-36-16-21-17-42(29-27(34)24(50-6)15-25(51-7)28(29)35)33(47)43(30(21)39-32)22-10-12-41(13-11-22)26(46)9-8-14-45(4,5)18-23-31(44(48)49)37-19-40(23)3;/h8-9,15-16,19-20,22H,10-14,17-18H2,1-7H3,(H,36,38,39);1H/q+1;/p-1/b9-8+
• InChIKey: AAKWZGZCOCBFLH-HRNDJLQDSA-M
• XLogP: 2.26
• TPSA: 161.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.48
LogP ≤ 5	2.26
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-dibromo-3,5-dimethoxyphenyl)-2-oxo-7-(propan-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium bromide?

The IUPAC name of [(E)-4-[4-[3-(2,6-dibromo-3,5-dimethoxyphenyl)-2-oxo-7-(propan-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium bromide (CID 135317153) is [(E)-4-[4-[3-(2,6-dibromo-3,5-dimethoxyphenyl)-2-oxo-7-(propan-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium bromide.

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

The canonical SMILES for [(E)-4-[4-[3-(2,6-dibromo-3,5-dimethoxyphenyl)-2-oxo-7-(propan-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium bromide is COc1cc(OC)c(Br)c(N2Cc3cnc(NC(C)C)nc3N(C3CCN(C(=O)/C=C/C[N+](C)(C)Cc4c([N+](=O)[O-])ncn4C)CC3)C2=O)c1Br.[Br-].

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

The InChIKey is AAKWZGZCOCBFLH-HRNDJLQDSA-M. The full InChI is InChI=1S/C33H43Br2N10O6.BrH/c1-20(2)38-32-36-16-21-17-42(29-27(34)24(50-6)15-25(51-7)28(29)35)33(47)43(30(21)39-32)22-10-12-41(13-11-22)26(46)9-8-14-45(4,5)18-23-31(44(48)49)37-19-40(23)3;/h8-9,15-16,19-20,22H,10-14,17-18H2,1-7H3,(H,36,38,39);1H/q+1;/p-1/b9-8+;.

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

[(E)-4-[4-[3-(2,6-dibromo-3,5-dimethoxyphenyl)-2-oxo-7-(propan-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium bromide has a molecular weight of 915.48 g/mol, XLogP of 2.26, 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-dibromo-3,5-dimethoxyphenyl)-2-oxo-7-(propan-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium bromide is sourced from PubChem (CID 135317153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).