methyl 4-(3-nitro-4-propoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H21N3O6 — CID 110844243

IUPACmethyl 4-(3-nitro-4-propoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCOc1ccc(C2NC(=O)NC(c3ccccc3)=C2C(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C21H21N3O6/c1-3-11-30-16-10-9-14(12-15(16)24(27)28)19-17(20(25)29-2)18(22-21(26)23-19)13-7-5-4-6-8-13/h4-10,12,19H,3,11H2,1-2H3,(H2,22,23,26)
InChIKeyOFGXBLWSQMIAJB-UHFFFAOYSA-N
MW411.41 g/mol
LogP3.32
Rot. Bonds7

About methyl 4-(3-nitro-4-propoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl 4-(3-nitro-4-propoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110844243) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is methyl 4-(3-nitro-4-propoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-nitro-4-propoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110844243
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Namemethyl 4-(3-nitro-4-propoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCOc1ccc(C2NC(=O)NC(c3ccccc3)=C2C(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C21H21N3O6/c1-3-11-30-16-10-9-14(12-15(16)24(27)28)19-17(20(25)29-2)18(22-21(26)23-19)13-7-5-4-6-8-13/h4-10,12,19H,3,11H2,1-2H3,(H2,22,23,26)
InChIKeyOFGXBLWSQMIAJB-UHFFFAOYSA-N
XLogP3.32
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

methyl 4-(5-nitro-2,4-dipropoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846565
methyl 4-(3-nitro-4-propoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844255
methyl 4-(4-methyl-3-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842869
methyl 4-(3,4-diethoxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845500
ethyl 4-(5-nitro-2,4-dipropoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846566
methyl 6-(4-methoxyphenyl)-4-(4-methoxy-3-propoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843661
methyl 4-(2,4-dimethoxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844353
propan-2-yl 4-(3-nitro-4-propoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844257
methyl 4-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844197
methyl 4-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845655
methyl 4-(4-hydroxy-3-nitrophenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842939
methyl 4-(2,4-dihydroxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843302

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-nitro-4-propoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(3-nitro-4-propoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110844243) is methyl 4-(3-nitro-4-propoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(3-nitro-4-propoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(3-nitro-4-propoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCOc1ccc(C2NC(=O)NC(c3ccccc3)=C2C(=O)OC)cc1[N+](=O)[O-].
What is the InChIKey of methyl 4-(3-nitro-4-propoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is OFGXBLWSQMIAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-3-11-30-16-10-9-14(12-15(16)24(27)28)19-17(20(25)29-2)18(22-21(26)23-19)13-7-5-4-6-8-13/h4-10,12,19H,3,11H2,1-2H3,(H2,22,23,26).
What are the key properties of methyl 4-(3-nitro-4-propoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 4-(3-nitro-4-propoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 411.41 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-nitro-4-propoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110844243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).