ethyl 4-(4-chlorophenyl)-6-[(2-nitro-3-pyridinyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H17ClN4O6 — CID 24577638

IUPACethyl 4-(4-chlorophenyl)-6-[(2-nitro-3-pyridinyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COc2cccnc2[N+](=O)[O-])NC(=O)NC1c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN4O6/c1-2-29-18(25)15-13(10-30-14-4-3-9-21-17(14)24(27)28)22-19(26)23-16(15)11-5-7-12(20)8-6-11/h3-9,16H,2,10H2,1H3,(H2,22,23,26)
InChIKeyPHKDXSZTLRCDHE-UHFFFAOYSA-N
MW432.82 g/mol
LogP2.89
Rot. Bonds7

About ethyl 4-(4-chlorophenyl)-6-[(2-nitro-3-pyridinyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(4-chlorophenyl)-6-[(2-nitro-3-pyridinyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 24577638) has the molecular formula C19H17ClN4O6 and a molecular weight of 432.82 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-6-[(2-nitro-3-pyridinyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-6-[(2-nitro-3-pyridinyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID24577638
Molecular FormulaC19H17ClN4O6
Molecular Weight432.82 g/mol
Exact Mass432.08
IUPAC Nameethyl 4-(4-chlorophenyl)-6-[(2-nitro-3-pyridinyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COc2cccnc2[N+](=O)[O-])NC(=O)NC1c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN4O6/c1-2-29-18(25)15-13(10-30-14-4-3-9-21-17(14)24(27)28)22-19(26)23-16(15)11-5-7-12(20)8-6-11/h3-9,16H,2,10H2,1H3,(H2,22,23,26)
InChIKeyPHKDXSZTLRCDHE-UHFFFAOYSA-N
XLogP2.89
TPSA132.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.82
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-(4-chlorophenyl)-6-[(2-nitro-3-pyridinyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-(aminomethyl)-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 71682288
ethyl 4-(4-chlorophenyl)-6-[(4-nitrobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46675319
ethyl 6-[(4-bromo-3-nitropyrazol-1-yl)methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55875179
ethyl 6-[(2-fluoro-4-nitrophenoxy)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46484771
ethyl 6-[(2-chloro-4-cyanophenoxy)methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24578184
ethyl (4S)-6-(naphthalen-1-yloxymethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7506105
ethyl (4R)-6-[(2-carbamoylphenoxy)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7534378
ethyl 4-(4-chlorophenyl)-6-[(4-hydroxybenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 166435990
ethyl 6-[(4-carbamoylbenzoyl)oxymethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46675565
ethyl (4R)-6-[(2-acetamidophenoxy)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7506179
ethyl 4-(4-chlorophenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46253630
ethyl (4S)-4-(4-chlorophenyl)-6-[(4-methoxybenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41173616

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-6-[(2-nitro-3-pyridinyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-6-[(2-nitro-3-pyridinyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 24577638) is ethyl 4-(4-chlorophenyl)-6-[(2-nitro-3-pyridinyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-6-[(2-nitro-3-pyridinyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-6-[(2-nitro-3-pyridinyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COc2cccnc2[N+](=O)[O-])NC(=O)NC1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-6-[(2-nitro-3-pyridinyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is PHKDXSZTLRCDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O6/c1-2-29-18(25)15-13(10-30-14-4-3-9-21-17(14)24(27)28)22-19(26)23-16(15)11-5-7-12(20)8-6-11/h3-9,16H,2,10H2,1H3,(H2,22,23,26).
What are the key properties of ethyl 4-(4-chlorophenyl)-6-[(2-nitro-3-pyridinyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(4-chlorophenyl)-6-[(2-nitro-3-pyridinyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 432.82 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-6-[(2-nitro-3-pyridinyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 24577638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).