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

C49H58N6O8 — CID 5459617

IUPACbenzyl 3-[6-[[2-(butylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-(2-morpholin-4-ylethyl)amino]-6-oxohexyl]-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCNC(=O)C(c1ccc(-c2ccccc2)cc1)N(CCN1CCOCC1)C(=O)CCCCCN1C(=O)NC(c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C
InChIInChI=1S/C49H58N6O8/c1-3-4-27-50-47(57)46(41-21-19-39(20-22-41)38-16-10-6-11-17-38)54(30-29-52-31-33-62-34-32-52)43(56)18-12-7-13-28-53-36(2)44(48(58)63-35-37-14-8-5-9-15-37)45(51-49(53)59)40-23-25-42(26-24-40)55(60)61/h5-6,8-11,14-17,19-26,45-46H,3-4,7,12-13,18,27-35H2,1-2H3,(H,50,57)(H,51,59)
InChIKeyNCJYBWWRBAAWQA-UHFFFAOYSA-N
MW859.04 g/mol
LogP7.72
Rot. Bonds21

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

benzyl 3-[6-[[2-(butylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-(2-morpholin-4-ylethyl)amino]-6-oxohexyl]-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 5459617) has the molecular formula C49H58N6O8 and a molecular weight of 859.04 g/mol. Its IUPAC name is benzyl 3-[6-[[2-(butylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-(2-morpholin-4-ylethyl)amino]-6-oxohexyl]-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[6-[[2-(butylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-(2-morpholin-4-ylethyl)amino]-6-oxohexyl]-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID5459617
Molecular FormulaC49H58N6O8
Molecular Weight859.04 g/mol
Exact Mass858.43
IUPAC Namebenzyl 3-[6-[[2-(butylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-(2-morpholin-4-ylethyl)amino]-6-oxohexyl]-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCNC(=O)C(c1ccc(-c2ccccc2)cc1)N(CCN1CCOCC1)C(=O)CCCCCN1C(=O)NC(c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C
InChIInChI=1S/C49H58N6O8/c1-3-4-27-50-47(57)46(41-21-19-39(20-22-41)38-16-10-6-11-17-38)54(30-29-52-31-33-62-34-32-52)43(56)18-12-7-13-28-53-36(2)44(48(58)63-35-37-14-8-5-9-15-37)45(51-49(53)59)40-23-25-42(26-24-40)55(60)61/h5-6,8-11,14-17,19-26,45-46H,3-4,7,12-13,18,27-35H2,1-2H3,(H,50,57)(H,51,59)
InChIKeyNCJYBWWRBAAWQA-UHFFFAOYSA-N
XLogP7.72
TPSA163.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.04
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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]-(2-morpholin-4-ylethyl)amino]-6-oxohexyl]-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of benzyl 3-[6-[[2-(butylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-(2-morpholin-4-ylethyl)amino]-6-oxohexyl]-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 5459617) is benzyl 3-[6-[[2-(butylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-(2-morpholin-4-ylethyl)amino]-6-oxohexyl]-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for benzyl 3-[6-[[2-(butylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-(2-morpholin-4-ylethyl)amino]-6-oxohexyl]-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for benzyl 3-[6-[[2-(butylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-(2-morpholin-4-ylethyl)amino]-6-oxohexyl]-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCCCNC(=O)C(c1ccc(-c2ccccc2)cc1)N(CCN1CCOCC1)C(=O)CCCCCN1C(=O)NC(c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C.
What is the InChIKey of benzyl 3-[6-[[2-(butylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-(2-morpholin-4-ylethyl)amino]-6-oxohexyl]-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is NCJYBWWRBAAWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H58N6O8/c1-3-4-27-50-47(57)46(41-21-19-39(20-22-41)38-16-10-6-11-17-38)54(30-29-52-31-33-62-34-32-52)43(56)18-12-7-13-28-53-36(2)44(48(58)63-35-37-14-8-5-9-15-37)45(51-49(53)59)40-23-25-42(26-24-40)55(60)61/h5-6,8-11,14-17,19-26,45-46H,3-4,7,12-13,18,27-35H2,1-2H3,(H,50,57)(H,51,59).
What are the key properties of benzyl 3-[6-[[2-(butylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-(2-morpholin-4-ylethyl)amino]-6-oxohexyl]-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
benzyl 3-[6-[[2-(butylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-(2-morpholin-4-ylethyl)amino]-6-oxohexyl]-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 859.04 g/mol, XLogP of 7.72, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[6-[[2-(butylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-(2-morpholin-4-ylethyl)amino]-6-oxohexyl]-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 5459617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).