1-benzyl-3-(3,5-dimethoxyphenyl)-7-[4-(2-methoxyethoxy)-2-(2-oxobut-3-enyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one

C34H35N5O6 — CID 148980620

About 1-benzyl-3-(3,5-dimethoxyphenyl)-7-[4-(2-methoxyethoxy)-2-(2-oxobut-3-enyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one

1-benzyl-3-(3,5-dimethoxyphenyl)-7-[4-(2-methoxyethoxy)-2-(2-oxobut-3-enyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 148980620) has the molecular formula C34H35N5O6 and a molecular weight of 609.68 g/mol. Its IUPAC name is 1-benzyl-3-(3,5-dimethoxyphenyl)-7-[4-(2-methoxyethoxy)-2-(2-oxobut-3-enyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-benzyl-3-(3,5-dimethoxyphenyl)-7-[4-(2-methoxyethoxy)-2-(2-oxobut-3-enyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 148980620
• Molecular Formula: C34H35N5O6
• Molecular Weight: 609.68 g/mol
• Exact Mass: 609.26
• IUPAC Name: 1-benzyl-3-(3,5-dimethoxyphenyl)-7-[4-(2-methoxyethoxy)-2-(2-oxobut-3-enyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: C=CC(=O)Cc1cc(OCCOC)ccc1Nc1ncc2c(n1)N(Cc1ccccc1)C(=O)N(c1cc(OC)cc(OC)c1)C2
• InChI: InChI=1S/C34H35N5O6/c1-5-27(40)15-24-16-28(45-14-13-42-2)11-12-31(24)36-33-35-20-25-22-38(26-17-29(43-3)19-30(18-26)44-4)34(41)39(32(25)37-33)21-23-9-7-6-8-10-23/h5-12,16-20H,1,13-15,21-22H2,2-4H3,(H,35,36,37)
• InChIKey: PVQVRHRVAHZHRL-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 115.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.68
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3,5-dimethoxyphenyl)-7-[4-(2-methoxyethoxy)-2-(2-oxobut-3-enyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of 1-benzyl-3-(3,5-dimethoxyphenyl)-7-[4-(2-methoxyethoxy)-2-(2-oxobut-3-enyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 148980620) is 1-benzyl-3-(3,5-dimethoxyphenyl)-7-[4-(2-methoxyethoxy)-2-(2-oxobut-3-enyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

What is the SMILES notation for 1-benzyl-3-(3,5-dimethoxyphenyl)-7-[4-(2-methoxyethoxy)-2-(2-oxobut-3-enyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The canonical SMILES for 1-benzyl-3-(3,5-dimethoxyphenyl)-7-[4-(2-methoxyethoxy)-2-(2-oxobut-3-enyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one is C=CC(=O)Cc1cc(OCCOC)ccc1Nc1ncc2c(n1)N(Cc1ccccc1)C(=O)N(c1cc(OC)cc(OC)c1)C2.

What is the InChIKey of 1-benzyl-3-(3,5-dimethoxyphenyl)-7-[4-(2-methoxyethoxy)-2-(2-oxobut-3-enyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The InChIKey is PVQVRHRVAHZHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O6/c1-5-27(40)15-24-16-28(45-14-13-42-2)11-12-31(24)36-33-35-20-25-22-38(26-17-29(43-3)19-30(18-26)44-4)34(41)39(32(25)37-33)21-23-9-7-6-8-10-23/h5-12,16-20H,1,13-15,21-22H2,2-4H3,(H,35,36,37).

What are the key properties of 1-benzyl-3-(3,5-dimethoxyphenyl)-7-[4-(2-methoxyethoxy)-2-(2-oxobut-3-enyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?

1-benzyl-3-(3,5-dimethoxyphenyl)-7-[4-(2-methoxyethoxy)-2-(2-oxobut-3-enyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 609.68 g/mol, XLogP of 5.71, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-(3,5-dimethoxyphenyl)-7-[4-(2-methoxyethoxy)-2-(2-oxobut-3-enyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 148980620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).