ethyl 6-[4-[(4-chlorobenzoyl)amino]butanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H22ClN3O6 — CID 27011370

IUPACethyl 6-[4-[(4-chlorobenzoyl)amino]butanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)CCCNC(=O)c2ccc(Cl)cc2)NC(=O)NC1
InChIInChI=1S/C19H22ClN3O6/c1-2-28-18(26)14-10-22-19(27)23-15(14)11-29-16(24)4-3-9-21-17(25)12-5-7-13(20)8-6-12/h5-8H,2-4,9-11H2,1H3,(H,21,25)(H2,22,23,27)
InChIKeyFPFUSBQCLATRFN-UHFFFAOYSA-N
MW423.85 g/mol
LogP1.52
Rot. Bonds9

About ethyl 6-[4-[(4-chlorobenzoyl)amino]butanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[4-[(4-chlorobenzoyl)amino]butanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 27011370) has the molecular formula C19H22ClN3O6 and a molecular weight of 423.85 g/mol. Its IUPAC name is ethyl 6-[4-[(4-chlorobenzoyl)amino]butanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[(4-chlorobenzoyl)amino]butanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID27011370
Molecular FormulaC19H22ClN3O6
Molecular Weight423.85 g/mol
Exact Mass423.12
IUPAC Nameethyl 6-[4-[(4-chlorobenzoyl)amino]butanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)CCCNC(=O)c2ccc(Cl)cc2)NC(=O)NC1
InChIInChI=1S/C19H22ClN3O6/c1-2-28-18(26)14-10-22-19(27)23-15(14)11-29-16(24)4-3-9-21-17(25)12-5-7-13(20)8-6-12/h5-8H,2-4,9-11H2,1H3,(H,21,25)(H2,22,23,27)
InChIKeyFPFUSBQCLATRFN-UHFFFAOYSA-N
XLogP1.52
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.85
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 6-[4-[(4-chlorobenzoyl)amino]butanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 6-[(3,4-diethoxybenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27913494
ethyl 6-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 33496326
ethyl 6-[3-(2,5-dimethylphenoxy)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27913806
ethyl 6-[3-(benzenesulfonyl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 22109614
ethyl (4R)-6-[[2-[(4-chlorobenzoyl)amino]acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7899220
ethyl 6-[3-(2-methoxyphenyl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27922361
bis[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl] (E)-but-2-enedioate
CID 27922681
ethyl 6-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 35189133
ethyl (4S)-6-[[4-(4-chlorophenyl)-4-oxobutanoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7750914
ethyl 4-[(4-carbamoylbenzoyl)amino]butanoate
CID 37260222
[2-(methylamino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 4795054
ethyl 6-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 43063487

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[(4-chlorobenzoyl)amino]butanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[4-[(4-chlorobenzoyl)amino]butanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 27011370) is ethyl 6-[4-[(4-chlorobenzoyl)amino]butanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[4-[(4-chlorobenzoyl)amino]butanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[4-[(4-chlorobenzoyl)amino]butanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)CCCNC(=O)c2ccc(Cl)cc2)NC(=O)NC1.
What is the InChIKey of ethyl 6-[4-[(4-chlorobenzoyl)amino]butanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is FPFUSBQCLATRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O6/c1-2-28-18(26)14-10-22-19(27)23-15(14)11-29-16(24)4-3-9-21-17(25)12-5-7-13(20)8-6-12/h5-8H,2-4,9-11H2,1H3,(H,21,25)(H2,22,23,27).
What are the key properties of ethyl 6-[4-[(4-chlorobenzoyl)amino]butanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[4-[(4-chlorobenzoyl)amino]butanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 423.85 g/mol, XLogP of 1.52, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[(4-chlorobenzoyl)amino]butanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 27011370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).