7-anilino-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one

C34H34Cl2N6O4 — CID 162185190

About 7-anilino-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one

7-anilino-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 162185190) has the molecular formula C34H34Cl2N6O4 and a molecular weight of 661.59 g/mol. Its IUPAC name is 7-anilino-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 7-anilino-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 162185190
• Molecular Formula: C34H34Cl2N6O4
• Molecular Weight: 661.59 g/mol
• Exact Mass: 660.20
• IUPAC Name: 7-anilino-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccccc4)nc3N(Cc3cccc(CC(=O)/C=C/CN(C)C)c3)C2=O)c1Cl
• InChI: InChI=1S/C34H34Cl2N6O4/c1-40(2)15-9-14-26(43)17-22-10-8-11-23(16-22)20-42-32-24(19-37-33(39-32)38-25-12-6-5-7-13-25)21-41(34(42)44)31-29(35)27(45-3)18-28(46-4)30(31)36/h5-14,16,18-19H,15,17,20-21H2,1-4H3,(H,37,38,39)/b14-9+
• InChIKey: ZCKXDJHIZBYUMH-NTEUORMPSA-N
• XLogP: 6.92
• TPSA: 100.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.59
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-anilino-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of 7-anilino-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 162185190) is 7-anilino-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one.

What is the SMILES notation for 7-anilino-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The canonical SMILES for 7-anilino-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccccc4)nc3N(Cc3cccc(CC(=O)/C=C/CN(C)C)c3)C2=O)c1Cl.

What is the InChIKey of 7-anilino-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The InChIKey is ZCKXDJHIZBYUMH-NTEUORMPSA-N. The full InChI is InChI=1S/C34H34Cl2N6O4/c1-40(2)15-9-14-26(43)17-22-10-8-11-23(16-22)20-42-32-24(19-37-33(39-32)38-25-12-6-5-7-13-25)21-41(34(42)44)31-29(35)27(45-3)18-28(46-4)30(31)36/h5-14,16,18-19H,15,17,20-21H2,1-4H3,(H,37,38,39)/b14-9+.

What are the key properties of 7-anilino-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one?

7-anilino-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 661.59 g/mol, XLogP of 6.92, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-anilino-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 162185190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).