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

C20H19N3O7 — CID 110844353

IUPACmethyl 4-(2,4-dimethoxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1cc([N+](=O)[O-])c(OC)cc1OC
InChIInChI=1S/C20H19N3O7/c1-28-14-10-15(29-2)13(23(26)27)9-12(14)18-16(19(24)30-3)17(21-20(25)22-18)11-7-5-4-6-8-11/h4-10,18H,1-3H3,(H2,21,22,25)
InChIKeyWHMDWAGNWZDHDI-UHFFFAOYSA-N
MW413.39 g/mol
LogP2.55
Rot. Bonds6

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

methyl 4-(2,4-dimethoxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110844353) has the molecular formula C20H19N3O7 and a molecular weight of 413.39 g/mol. Its IUPAC name is methyl 4-(2,4-dimethoxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,4-dimethoxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110844353
Molecular FormulaC20H19N3O7
Molecular Weight413.39 g/mol
Exact Mass413.12
IUPAC Namemethyl 4-(2,4-dimethoxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1cc([N+](=O)[O-])c(OC)cc1OC
InChIInChI=1S/C20H19N3O7/c1-28-14-10-15(29-2)13(23(26)27)9-12(14)18-16(19(24)30-3)17(21-20(25)22-18)11-7-5-4-6-8-11/h4-10,18H,1-3H3,(H2,21,22,25)
InChIKeyWHMDWAGNWZDHDI-UHFFFAOYSA-N
XLogP2.55
TPSA129.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 52.55
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 methyl 4-(2,4-dimethoxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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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-(2,4-dihydroxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843302
methyl 4-(4-methyl-3-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842869
ethyl 4-(5-nitro-2,4-dipropoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846566
methyl 6-butyl-4-(2,4-dimethoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844370
propan-2-yl 4-(5-hydroxy-4-methoxy-2-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843794
methyl 4-(3-nitro-4-propoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844243
methyl 4-(3,4-diethoxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845500
methyl 4-(5-chloro-2-propan-2-yloxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843891
methyl 4-naphthalen-1-yl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842756
methyl 4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846438
ethyl 4-(2-ethoxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2907062

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,4-dimethoxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(2,4-dimethoxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110844353) is methyl 4-(2,4-dimethoxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(2,4-dimethoxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(2,4-dimethoxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(c2ccccc2)NC(=O)NC1c1cc([N+](=O)[O-])c(OC)cc1OC.
What is the InChIKey of methyl 4-(2,4-dimethoxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is WHMDWAGNWZDHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O7/c1-28-14-10-15(29-2)13(23(26)27)9-12(14)18-16(19(24)30-3)17(21-20(25)22-18)11-7-5-4-6-8-11/h4-10,18H,1-3H3,(H2,21,22,25).
What are the key properties of methyl 4-(2,4-dimethoxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 4-(2,4-dimethoxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 413.39 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,4-dimethoxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110844353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).