propyl 3-[3-[[[4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate

C32H42N6O4 — CID 71043102

About propyl 3-[3-[[[4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate

propyl 3-[3-[[[4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate (PubChem CID 71043102) has the molecular formula C32H42N6O4 and a molecular weight of 574.73 g/mol. Its IUPAC name is propyl 3-[3-[[[4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate.

Molecular Properties

• Compound Name: propyl 3-[3-[[[4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate
• PubChem CID: 71043102
• Molecular Formula: C32H42N6O4
• Molecular Weight: 574.73 g/mol
• Exact Mass: 574.33
• IUPAC Name: propyl 3-[3-[[[4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate
• SMILES: CCCOC(=O)c1cccc(-c2cccc(CNc3ncc([N+](=O)[O-])c(NCC4CCC(CN(C)C)CC4)n3)c2C)c1
• InChI: InChI=1S/C32H42N6O4/c1-5-16-42-31(39)26-9-6-8-25(17-26)28-11-7-10-27(22(28)2)19-34-32-35-20-29(38(40)41)30(36-32)33-18-23-12-14-24(15-13-23)21-37(3)4/h6-11,17,20,23-24H,5,12-16,18-19,21H2,1-4H3,(H2,33,34,35,36)
• InChIKey: QDFVQORYCFZBIO-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 122.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.73
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propyl 3-[3-[[[4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate?

The IUPAC name of propyl 3-[3-[[[4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate (CID 71043102) is propyl 3-[3-[[[4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate.

What is the SMILES notation for propyl 3-[3-[[[4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate?

The canonical SMILES for propyl 3-[3-[[[4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate is CCCOC(=O)c1cccc(-c2cccc(CNc3ncc([N+](=O)[O-])c(NCC4CCC(CN(C)C)CC4)n3)c2C)c1.

What is the InChIKey of propyl 3-[3-[[[4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate?

The InChIKey is QDFVQORYCFZBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O4/c1-5-16-42-31(39)26-9-6-8-25(17-26)28-11-7-10-27(22(28)2)19-34-32-35-20-29(38(40)41)30(36-32)33-18-23-12-14-24(15-13-23)21-37(3)4/h6-11,17,20,23-24H,5,12-16,18-19,21H2,1-4H3,(H2,33,34,35,36).

What are the key properties of propyl 3-[3-[[[4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate?

propyl 3-[3-[[[4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate has a molecular weight of 574.73 g/mol, XLogP of 6.32, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 3-[3-[[[4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate is sourced from PubChem (CID 71043102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).