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

C29H29N7O4 — CID 149118943

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

3-(3,5-dimethoxyphenyl)-1-methyl-7-[5-(1-methylpyrazol-4-yl)-2-(2-oxobut-3-enyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 149118943) has the molecular formula C29H29N7O4 and a molecular weight of 539.60 g/mol. Its IUPAC name is 3-(3,5-dimethoxyphenyl)-1-methyl-7-[5-(1-methylpyrazol-4-yl)-2-(2-oxobut-3-enyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 3-(3,5-dimethoxyphenyl)-1-methyl-7-[5-(1-methylpyrazol-4-yl)-2-(2-oxobut-3-enyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 149118943
• Molecular Formula: C29H29N7O4
• Molecular Weight: 539.60 g/mol
• Exact Mass: 539.23
• IUPAC Name: 3-(3,5-dimethoxyphenyl)-1-methyl-7-[5-(1-methylpyrazol-4-yl)-2-(2-oxobut-3-enyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: C=CC(=O)Cc1ccc(-c2cnn(C)c2)cc1Nc1ncc2c(n1)N(C)C(=O)N(c1cc(OC)cc(OC)c1)C2
• InChI: InChI=1S/C29H29N7O4/c1-6-23(37)9-19-8-7-18(20-15-31-34(2)16-20)10-26(19)32-28-30-14-21-17-36(29(38)35(3)27(21)33-28)22-11-24(39-4)13-25(12-22)40-5/h6-8,10-16H,1,9,17H2,2-5H3,(H,30,32,33)
• InChIKey: QZDDCJQDRXFCEI-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 114.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.60
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(3,5-dimethoxyphenyl)-1-methyl-7-[5-(1-methylpyrazol-4-yl)-2-(2-oxobut-3-enyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 149118943) is 3-(3,5-dimethoxyphenyl)-1-methyl-7-[5-(1-methylpyrazol-4-yl)-2-(2-oxobut-3-enyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

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

The canonical SMILES for 3-(3,5-dimethoxyphenyl)-1-methyl-7-[5-(1-methylpyrazol-4-yl)-2-(2-oxobut-3-enyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one is C=CC(=O)Cc1ccc(-c2cnn(C)c2)cc1Nc1ncc2c(n1)N(C)C(=O)N(c1cc(OC)cc(OC)c1)C2.

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

The InChIKey is QZDDCJQDRXFCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O4/c1-6-23(37)9-19-8-7-18(20-15-31-34(2)16-20)10-26(19)32-28-30-14-21-17-36(29(38)35(3)27(21)33-28)22-11-24(39-4)13-25(12-22)40-5/h6-8,10-16H,1,9,17H2,2-5H3,(H,30,32,33).

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

3-(3,5-dimethoxyphenyl)-1-methyl-7-[5-(1-methylpyrazol-4-yl)-2-(2-oxobut-3-enyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 539.60 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dimethoxyphenyl)-1-methyl-7-[5-(1-methylpyrazol-4-yl)-2-(2-oxobut-3-enyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 149118943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).