benzyl 3-[6-[[2-(butylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-hexylamino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate

C55H64N4O5 — CID 5459610

IUPACbenzyl 3-[6-[[2-(butylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-hexylamino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCCCN(C(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C)C(C(=O)NCCCC)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C55H64N4O5/c1-4-6-8-20-39-59(52(53(61)56-37-7-5-2)48-35-31-46(32-36-48)44-26-17-11-18-27-44)49(60)28-19-12-21-38-58-41(3)50(54(62)64-40-42-22-13-9-14-23-42)51(57-55(58)63)47-33-29-45(30-34-47)43-24-15-10-16-25-43/h9-11,13-18,22-27,29-36,51-52H,4-8,12,19-21,28,37-40H2,1-3H3,(H,56,61)(H,57,63)
InChIKeyNCKKYXOWVSUMCP-UHFFFAOYSA-N
MW861.14 g/mol
LogP11.73
Rot. Bonds23

About benzyl 3-[6-[[2-(butylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-hexylamino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate

benzyl 3-[6-[[2-(butylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-hexylamino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 5459610) has the molecular formula C55H64N4O5 and a molecular weight of 861.14 g/mol. Its IUPAC name is benzyl 3-[6-[[2-(butylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-hexylamino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[6-[[2-(butylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-hexylamino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate
PubChem CID5459610
Molecular FormulaC55H64N4O5
Molecular Weight861.14 g/mol
Exact Mass860.49
IUPAC Namebenzyl 3-[6-[[2-(butylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-hexylamino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCCCN(C(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C)C(C(=O)NCCCC)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C55H64N4O5/c1-4-6-8-20-39-59(52(53(61)56-37-7-5-2)48-35-31-46(32-36-48)44-26-17-11-18-27-44)49(60)28-19-12-21-38-58-41(3)50(54(62)64-40-42-22-13-9-14-23-42)51(57-55(58)63)47-33-29-45(30-34-47)43-24-15-10-16-25-43/h9-11,13-18,22-27,29-36,51-52H,4-8,12,19-21,28,37-40H2,1-3H3,(H,56,61)(H,57,63)
InChIKeyNCKKYXOWVSUMCP-UHFFFAOYSA-N
XLogP11.73
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.14
LogP ≤ 511.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[6-[[2-(butylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-hexylamino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of benzyl 3-[6-[[2-(butylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-hexylamino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate (CID 5459610) is benzyl 3-[6-[[2-(butylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-hexylamino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for benzyl 3-[6-[[2-(butylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-hexylamino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for benzyl 3-[6-[[2-(butylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-hexylamino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate is CCCCCCN(C(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C)C(C(=O)NCCCC)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of benzyl 3-[6-[[2-(butylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-hexylamino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is NCKKYXOWVSUMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H64N4O5/c1-4-6-8-20-39-59(52(53(61)56-37-7-5-2)48-35-31-46(32-36-48)44-26-17-11-18-27-44)49(60)28-19-12-21-38-58-41(3)50(54(62)64-40-42-22-13-9-14-23-42)51(57-55(58)63)47-33-29-45(30-34-47)43-24-15-10-16-25-43/h9-11,13-18,22-27,29-36,51-52H,4-8,12,19-21,28,37-40H2,1-3H3,(H,56,61)(H,57,63).
What are the key properties of benzyl 3-[6-[[2-(butylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-hexylamino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate?
benzyl 3-[6-[[2-(butylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-hexylamino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 861.14 g/mol, XLogP of 11.73, 23 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[6-[[2-(butylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-hexylamino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 5459610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).