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

C20H19N3O7 — CID 2907379

IUPACethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1cc(OC)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C20H19N3O7/c1-3-30-19(25)15-16(11-7-5-4-6-8-11)21-20(26)22-17(15)12-9-13(23(27)28)18(24)14(10-12)29-2/h4-10,17,24H,3H2,1-2H3,(H2,21,22,26)
InChIKeyWVHUNAFKZPSXQU-UHFFFAOYSA-N
MW413.39 g/mol
LogP2.64
Rot. Bonds6

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

ethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2907379) has the molecular formula C20H19N3O7 and a molecular weight of 413.39 g/mol. Its IUPAC name is ethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2907379
Molecular FormulaC20H19N3O7
Molecular Weight413.39 g/mol
Exact Mass413.12
IUPAC Nameethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1cc(OC)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C20H19N3O7/c1-3-30-19(25)15-16(11-7-5-4-6-8-11)21-20(26)22-17(15)12-9-13(23(27)28)18(24)14(10-12)29-2/h4-10,17,24H,3H2,1-2H3,(H2,21,22,26)
InChIKeyWVHUNAFKZPSXQU-UHFFFAOYSA-N
XLogP2.64
TPSA140.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 52.64
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-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2907379) is ethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1cc(OC)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is WVHUNAFKZPSXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O7/c1-3-30-19(25)15-16(11-7-5-4-6-8-11)21-20(26)22-17(15)12-9-13(23(27)28)18(24)14(10-12)29-2/h4-10,17,24H,3H2,1-2H3,(H2,21,22,26).
What are the key properties of ethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 413.39 g/mol, XLogP of 2.64, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2907379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).