ethyl 6-butyl-4-[3-methoxy-4-(3-nitrobenzoyl)oxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C25H27N3O8 — CID 110847463

IUPACethyl 6-butyl-4-[3-methoxy-4-(3-nitrobenzoyl)oxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCC1=C(C(=O)OCC)C(c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)c(OC)c2)NC(=O)N1
InChIInChI=1S/C25H27N3O8/c1-4-6-10-18-21(24(30)35-5-2)22(27-25(31)26-18)15-11-12-19(20(14-15)34-3)36-23(29)16-8-7-9-17(13-16)28(32)33/h7-9,11-14,22H,4-6,10H2,1-3H3,(H2,26,27,31)
InChIKeyATKQIWNORCHLKI-UHFFFAOYSA-N
MW497.50 g/mol
LogP4.18
Rot. Bonds10

About ethyl 6-butyl-4-[3-methoxy-4-(3-nitrobenzoyl)oxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-butyl-4-[3-methoxy-4-(3-nitrobenzoyl)oxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110847463) has the molecular formula C25H27N3O8 and a molecular weight of 497.50 g/mol. Its IUPAC name is ethyl 6-butyl-4-[3-methoxy-4-(3-nitrobenzoyl)oxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-butyl-4-[3-methoxy-4-(3-nitrobenzoyl)oxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110847463
Molecular FormulaC25H27N3O8
Molecular Weight497.50 g/mol
Exact Mass497.18
IUPAC Nameethyl 6-butyl-4-[3-methoxy-4-(3-nitrobenzoyl)oxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCC1=C(C(=O)OCC)C(c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)c(OC)c2)NC(=O)N1
InChIInChI=1S/C25H27N3O8/c1-4-6-10-18-21(24(30)35-5-2)22(27-25(31)26-18)15-11-12-19(20(14-15)34-3)36-23(29)16-8-7-9-17(13-16)28(32)33/h7-9,11-14,22H,4-6,10H2,1-3H3,(H2,26,27,31)
InChIKeyATKQIWNORCHLKI-UHFFFAOYSA-N
XLogP4.18
TPSA146.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4S)-4-(3-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 741202
ethyl 6-butyl-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844236
ethyl 6-butyl-4-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846322
ethyl 4-(3-ethoxy-4-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843200
[4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenyl] 3-nitrobenzoate
CID 110529671
ethyl 6-butyl-4-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846833
methyl 4-(4-benzoyloxy-3-methoxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846253
ethyl 6-butyl-4-(3-chloro-4,5-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843947
ethyl (4S)-6-amino-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7591960
ethyl 6-(benzylsulfanylmethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2982775
ethyl (4S)-6-(benzylsulfanylmethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1258169
methyl 6-butyl-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846284

Frequently Asked Questions

What is the IUPAC name of ethyl 6-butyl-4-[3-methoxy-4-(3-nitrobenzoyl)oxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-butyl-4-[3-methoxy-4-(3-nitrobenzoyl)oxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110847463) is ethyl 6-butyl-4-[3-methoxy-4-(3-nitrobenzoyl)oxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-butyl-4-[3-methoxy-4-(3-nitrobenzoyl)oxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-butyl-4-[3-methoxy-4-(3-nitrobenzoyl)oxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCC1=C(C(=O)OCC)C(c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)c(OC)c2)NC(=O)N1.
What is the InChIKey of ethyl 6-butyl-4-[3-methoxy-4-(3-nitrobenzoyl)oxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ATKQIWNORCHLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O8/c1-4-6-10-18-21(24(30)35-5-2)22(27-25(31)26-18)15-11-12-19(20(14-15)34-3)36-23(29)16-8-7-9-17(13-16)28(32)33/h7-9,11-14,22H,4-6,10H2,1-3H3,(H2,26,27,31).
What are the key properties of ethyl 6-butyl-4-[3-methoxy-4-(3-nitrobenzoyl)oxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-butyl-4-[3-methoxy-4-(3-nitrobenzoyl)oxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 497.50 g/mol, XLogP of 4.18, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-butyl-4-[3-methoxy-4-(3-nitrobenzoyl)oxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110847463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).