ethane;methylcyclohexane;methyl 4-[[[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoate

C34H43Cl2N7O3 — CID 142039666

About ethane;methylcyclohexane;methyl 4-[[[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoate

ethane;methylcyclohexane;methyl 4-[[[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoate (PubChem CID 142039666) has the molecular formula C34H43Cl2N7O3 and a molecular weight of 668.67 g/mol. Its IUPAC name is ethane;methylcyclohexane;methyl 4-[[[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoate.

Molecular Properties

• Compound Name: ethane;methylcyclohexane;methyl 4-[[[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoate
• PubChem CID: 142039666
• Molecular Formula: C34H43Cl2N7O3
• Molecular Weight: 668.67 g/mol
• Exact Mass: 667.28
• IUPAC Name: ethane;methylcyclohexane;methyl 4-[[[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoate
• SMILES: CC.CC1CCCCC1.COC(=O)c1ccc(CNc2nc(NCC(=O)NCc3ccc(Cl)cc3Cl)cc(-n3ccnc3)n2)cc1
• InChI: InChI=1S/C25H23Cl2N7O3.C7H14.C2H6/c1-37-24(36)17-4-2-16(3-5-17)12-31-25-32-21(11-22(33-25)34-9-8-28-15-34)29-14-23(35)30-13-18-6-7-19(26)10-20(18)27;1-7-5-3-2-4-6-7;1-2/h2-11,15H,12-14H2,1H3,(H,30,35)(H2,29,31,32,33);7H,2-6H2,1H3;1-2H3
• InChIKey: HSBNQLVNNUFVDT-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 123.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.67
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethane;methylcyclohexane;methyl 4-[[[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoate?

The IUPAC name of ethane;methylcyclohexane;methyl 4-[[[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoate (CID 142039666) is ethane;methylcyclohexane;methyl 4-[[[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoate.

What is the SMILES notation for ethane;methylcyclohexane;methyl 4-[[[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoate?

The canonical SMILES for ethane;methylcyclohexane;methyl 4-[[[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoate is CC.CC1CCCCC1.COC(=O)c1ccc(CNc2nc(NCC(=O)NCc3ccc(Cl)cc3Cl)cc(-n3ccnc3)n2)cc1.

What is the InChIKey of ethane;methylcyclohexane;methyl 4-[[[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoate?

The InChIKey is HSBNQLVNNUFVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N7O3.C7H14.C2H6/c1-37-24(36)17-4-2-16(3-5-17)12-31-25-32-21(11-22(33-25)34-9-8-28-15-34)29-14-23(35)30-13-18-6-7-19(26)10-20(18)27;1-7-5-3-2-4-6-7;1-2/h2-11,15H,12-14H2,1H3,(H,30,35)(H2,29,31,32,33);7H,2-6H2,1H3;1-2H3.

What are the key properties of ethane;methylcyclohexane;methyl 4-[[[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoate?

ethane;methylcyclohexane;methyl 4-[[[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoate has a molecular weight of 668.67 g/mol, XLogP of 7.71, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methylcyclohexane;methyl 4-[[[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoate is sourced from PubChem (CID 142039666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).