ethyl 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H21N3O7 — CID 2906660

IUPACethyl 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1cc(OCC)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C21H21N3O7/c1-3-30-15-11-13(10-14(19(15)25)24(28)29)18-16(20(26)31-4-2)17(22-21(27)23-18)12-8-6-5-7-9-12/h5-11,18,25H,3-4H2,1-2H3,(H2,22,23,27)
InChIKeyHQNDPERTIHRBAF-UHFFFAOYSA-N
MW427.41 g/mol
LogP3.03
Rot. Bonds7

About ethyl 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2906660) has the molecular formula C21H21N3O7 and a molecular weight of 427.41 g/mol. Its IUPAC name is ethyl 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2906660
Molecular FormulaC21H21N3O7
Molecular Weight427.41 g/mol
Exact Mass427.14
IUPAC Nameethyl 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1cc(OCC)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C21H21N3O7/c1-3-30-15-11-13(10-14(19(15)25)24(28)29)18-16(20(26)31-4-2)17(22-21(27)23-18)12-8-6-5-7-9-12/h5-11,18,25H,3-4H2,1-2H3,(H2,22,23,27)
InChIKeyHQNDPERTIHRBAF-UHFFFAOYSA-N
XLogP3.03
TPSA140.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 53.03
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2906660) is ethyl 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1cc(OCC)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is HQNDPERTIHRBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O7/c1-3-30-15-11-13(10-14(19(15)25)24(28)29)18-16(20(26)31-4-2)17(22-21(27)23-18)12-8-6-5-7-9-12/h5-11,18,25H,3-4H2,1-2H3,(H2,22,23,27).
What are the key properties of ethyl 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 427.41 g/mol, XLogP of 3.03, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2906660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).