[(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-7-(pyrimidin-4-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

C34H39Cl2N12O6+ — CID 135317975

About [(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-7-(pyrimidin-4-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

[(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-7-(pyrimidin-4-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 (PubChem CID 135317975) has the molecular formula C34H39Cl2N12O6+ and a molecular weight of 782.67 g/mol. Its IUPAC name is [(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-7-(pyrimidin-4-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.

Molecular Properties

• Compound Name: [(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-7-(pyrimidin-4-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
• PubChem CID: 135317975
• Molecular Formula: C34H39Cl2N12O6+
• Molecular Weight: 782.67 g/mol
• Exact Mass: 781.25
• IUPAC Name: [(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-7-(pyrimidin-4-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
• SMILES: COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccncn4)nc3N(C3CCN(C(=O)/C=C/C[N+](C)(C)Cc4c([N+](=O)[O-])ncn4C)CC3)C2=O)c1Cl
• InChI: InChI=1S/C34H39Cl2N12O6/c1-43-20-40-32(47(51)52)23(43)18-48(2,3)14-6-7-27(49)44-12-9-22(10-13-44)46-31-21(16-38-33(42-31)41-26-8-11-37-19-39-26)17-45(34(46)50)30-28(35)24(53-4)15-25(54-5)29(30)36/h6-8,11,15-16,19-20,22H,9-10,12-14,17-18H2,1-5H3,(H,37,38,39,41,42)/q+1/b7-6+
• InChIKey: PFHLGRXJWJWMQS-VOTSOKGWSA-N
• XLogP: 4.75
• TPSA: 186.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.67
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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)-2-oxo-7-(pyrimidin-4-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?

The IUPAC name of [(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-7-(pyrimidin-4-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 (CID 135317975) is [(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-7-(pyrimidin-4-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.

What is the SMILES notation for [(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-7-(pyrimidin-4-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?

The canonical SMILES for [(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-7-(pyrimidin-4-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 is COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccncn4)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)-2-oxo-7-(pyrimidin-4-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?

The InChIKey is PFHLGRXJWJWMQS-VOTSOKGWSA-N. The full InChI is InChI=1S/C34H39Cl2N12O6/c1-43-20-40-32(47(51)52)23(43)18-48(2,3)14-6-7-27(49)44-12-9-22(10-13-44)46-31-21(16-38-33(42-31)41-26-8-11-37-19-39-26)17-45(34(46)50)30-28(35)24(53-4)15-25(54-5)29(30)36/h6-8,11,15-16,19-20,22H,9-10,12-14,17-18H2,1-5H3,(H,37,38,39,41,42)/q+1/b7-6+.

What are the key properties of [(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-7-(pyrimidin-4-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?

[(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-7-(pyrimidin-4-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 has a molecular weight of 782.67 g/mol, XLogP of 4.75, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-7-(pyrimidin-4-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 is sourced from PubChem (CID 135317975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).