N-[2-[[3-(3,5-dimethoxyphenyl)-1-[(2E)-2-(methylaminomethylidene)but-3-enyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide

C29H31N7O4 — CID 144709093

About N-[2-[[3-(3,5-dimethoxyphenyl)-1-[(2E)-2-(methylaminomethylidene)but-3-enyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide

N-[2-[[3-(3,5-dimethoxyphenyl)-1-[(2E)-2-(methylaminomethylidene)but-3-enyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide (PubChem CID 144709093) has the molecular formula C29H31N7O4 and a molecular weight of 541.61 g/mol. Its IUPAC name is N-[2-[[3-(3,5-dimethoxyphenyl)-1-[(2E)-2-(methylaminomethylidene)but-3-enyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[3-(3,5-dimethoxyphenyl)-1-[(2E)-2-(methylaminomethylidene)but-3-enyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 144709093
• Molecular Formula: C29H31N7O4
• Molecular Weight: 541.61 g/mol
• Exact Mass: 541.24
• IUPAC Name: N-[2-[[3-(3,5-dimethoxyphenyl)-1-[(2E)-2-(methylaminomethylidene)but-3-enyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccccc1Nc1ncc2c(n1)N(C/C(C=C)=C/NC)C(=O)N(c1cc(OC)cc(OC)c1)C2
• InChI: InChI=1S/C29H31N7O4/c1-6-19(15-30-3)17-36-27-20(18-35(29(36)38)21-12-22(39-4)14-23(13-21)40-5)16-31-28(34-27)33-25-11-9-8-10-24(25)32-26(37)7-2/h6-16,30H,1-2,17-18H2,3-5H3,(H,32,37)(H,31,33,34)/b19-15+
• InChIKey: WKJFAYIWJIJZRI-XDJHFCHBSA-N
• XLogP: 4.60
• TPSA: 120.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.61
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(3,5-dimethoxyphenyl)-1-[(2E)-2-(methylaminomethylidene)but-3-enyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[[3-(3,5-dimethoxyphenyl)-1-[(2E)-2-(methylaminomethylidene)but-3-enyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide (CID 144709093) is N-[2-[[3-(3,5-dimethoxyphenyl)-1-[(2E)-2-(methylaminomethylidene)but-3-enyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[3-(3,5-dimethoxyphenyl)-1-[(2E)-2-(methylaminomethylidene)but-3-enyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[3-(3,5-dimethoxyphenyl)-1-[(2E)-2-(methylaminomethylidene)but-3-enyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1Nc1ncc2c(n1)N(C/C(C=C)=C/NC)C(=O)N(c1cc(OC)cc(OC)c1)C2.

What is the InChIKey of N-[2-[[3-(3,5-dimethoxyphenyl)-1-[(2E)-2-(methylaminomethylidene)but-3-enyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide?

The InChIKey is WKJFAYIWJIJZRI-XDJHFCHBSA-N. The full InChI is InChI=1S/C29H31N7O4/c1-6-19(15-30-3)17-36-27-20(18-35(29(36)38)21-12-22(39-4)14-23(13-21)40-5)16-31-28(34-27)33-25-11-9-8-10-24(25)32-26(37)7-2/h6-16,30H,1-2,17-18H2,3-5H3,(H,32,37)(H,31,33,34)/b19-15+.

What are the key properties of N-[2-[[3-(3,5-dimethoxyphenyl)-1-[(2E)-2-(methylaminomethylidene)but-3-enyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide?

N-[2-[[3-(3,5-dimethoxyphenyl)-1-[(2E)-2-(methylaminomethylidene)but-3-enyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide has a molecular weight of 541.61 g/mol, XLogP of 4.60, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-(3,5-dimethoxyphenyl)-1-[(2E)-2-(methylaminomethylidene)but-3-enyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 144709093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).