methyl 5-[[3-(2,6-dimethylphenyl)-1-(4-hydroxybutyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-(4-methylpiperazin-1-yl)benzoate

C31H39N7O4 — CID 170335580

About methyl 5-[[3-(2,6-dimethylphenyl)-1-(4-hydroxybutyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-(4-methylpiperazin-1-yl)benzoate

methyl 5-[[3-(2,6-dimethylphenyl)-1-(4-hydroxybutyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-(4-methylpiperazin-1-yl)benzoate (PubChem CID 170335580) has the molecular formula C31H39N7O4 and a molecular weight of 573.70 g/mol. Its IUPAC name is methyl 5-[[3-(2,6-dimethylphenyl)-1-(4-hydroxybutyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-(4-methylpiperazin-1-yl)benzoate.

Molecular Properties

• Compound Name: methyl 5-[[3-(2,6-dimethylphenyl)-1-(4-hydroxybutyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-(4-methylpiperazin-1-yl)benzoate
• PubChem CID: 170335580
• Molecular Formula: C31H39N7O4
• Molecular Weight: 573.70 g/mol
• Exact Mass: 573.31
• IUPAC Name: methyl 5-[[3-(2,6-dimethylphenyl)-1-(4-hydroxybutyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-(4-methylpiperazin-1-yl)benzoate
• SMILES: COC(=O)c1cc(Nc2ncc3c(n2)N(CCCCO)C(=O)N(c2c(C)cccc2C)C3)ccc1N1CCN(C)CC1
• InChI: InChI=1S/C31H39N7O4/c1-21-8-7-9-22(2)27(21)38-20-23-19-32-30(34-28(23)37(31(38)41)12-5-6-17-39)33-24-10-11-26(25(18-24)29(40)42-4)36-15-13-35(3)14-16-36/h7-11,18-19,39H,5-6,12-17,20H2,1-4H3,(H,32,33,34)
• InChIKey: NWMWKOYLKMSIBC-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 114.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.70
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-(2,6-dimethylphenyl)-1-(4-hydroxybutyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-(4-methylpiperazin-1-yl)benzoate?

The IUPAC name of methyl 5-[[3-(2,6-dimethylphenyl)-1-(4-hydroxybutyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-(4-methylpiperazin-1-yl)benzoate (CID 170335580) is methyl 5-[[3-(2,6-dimethylphenyl)-1-(4-hydroxybutyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-(4-methylpiperazin-1-yl)benzoate.

What is the SMILES notation for methyl 5-[[3-(2,6-dimethylphenyl)-1-(4-hydroxybutyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-(4-methylpiperazin-1-yl)benzoate?

The canonical SMILES for methyl 5-[[3-(2,6-dimethylphenyl)-1-(4-hydroxybutyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-(4-methylpiperazin-1-yl)benzoate is COC(=O)c1cc(Nc2ncc3c(n2)N(CCCCO)C(=O)N(c2c(C)cccc2C)C3)ccc1N1CCN(C)CC1.

What is the InChIKey of methyl 5-[[3-(2,6-dimethylphenyl)-1-(4-hydroxybutyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-(4-methylpiperazin-1-yl)benzoate?

The InChIKey is NWMWKOYLKMSIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O4/c1-21-8-7-9-22(2)27(21)38-20-23-19-32-30(34-28(23)37(31(38)41)12-5-6-17-39)33-24-10-11-26(25(18-24)29(40)42-4)36-15-13-35(3)14-16-36/h7-11,18-19,39H,5-6,12-17,20H2,1-4H3,(H,32,33,34).

What are the key properties of methyl 5-[[3-(2,6-dimethylphenyl)-1-(4-hydroxybutyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-(4-methylpiperazin-1-yl)benzoate?

methyl 5-[[3-(2,6-dimethylphenyl)-1-(4-hydroxybutyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-(4-methylpiperazin-1-yl)benzoate has a molecular weight of 573.70 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[3-(2,6-dimethylphenyl)-1-(4-hydroxybutyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-(4-methylpiperazin-1-yl)benzoate is sourced from PubChem (CID 170335580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).