methyl (4R)-6-methyl-4-[5-(3-nitrophenyl)furan-2-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C17H15N3O6 — CID 1105691

IUPACmethyl (4R)-6-methyl-4-[5-(3-nitrophenyl)furan-2-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C17H15N3O6/c1-9-14(16(21)25-2)15(19-17(22)18-9)13-7-6-12(26-13)10-4-3-5-11(8-10)20(23)24/h3-8,15H,1-2H3,(H2,18,19,22)/t15-/m0/s1
InChIKeyFYQDPZXRMZZOCL-HNNXBMFYSA-N
MW357.32 g/mol
LogP2.66
Rot. Bonds4

About methyl (4R)-6-methyl-4-[5-(3-nitrophenyl)furan-2-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4R)-6-methyl-4-[5-(3-nitrophenyl)furan-2-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 1105691) has the molecular formula C17H15N3O6 and a molecular weight of 357.32 g/mol. Its IUPAC name is methyl (4R)-6-methyl-4-[5-(3-nitrophenyl)furan-2-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-6-methyl-4-[5-(3-nitrophenyl)furan-2-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID1105691
Molecular FormulaC17H15N3O6
Molecular Weight357.32 g/mol
Exact Mass357.10
IUPAC Namemethyl (4R)-6-methyl-4-[5-(3-nitrophenyl)furan-2-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C17H15N3O6/c1-9-14(16(21)25-2)15(19-17(22)18-9)13-7-6-12(26-13)10-4-3-5-11(8-10)20(23)24/h3-8,15H,1-2H3,(H2,18,19,22)/t15-/m0/s1
InChIKeyFYQDPZXRMZZOCL-HNNXBMFYSA-N
XLogP2.66
TPSA123.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 52.66
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

2-methoxyethyl (4R)-6-methyl-4-[5-(3-nitrophenyl)furan-2-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652183
diethyl 2,6-dimethyl-4-[5-(3-nitrophenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 1345915
methyl (4S)-4-[5-(4-fluorophenyl)furan-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7818072
bis(2-methylpropyl) 2,6-dimethyl-4-[5-(3-nitrophenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 34257529
bis(prop-2-enyl) 2,6-dimethyl-4-[5-(3-nitrophenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 34314693
methyl 4-[5-(2-chlorophenyl)furan-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2874827
methyl (4R)-4-(2-hydroxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7572042
methyl (4S)-4-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8651789
ethyl (4R)-6-methyl-4-[5-(4-methylphenyl)furan-2-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95185342
ethyl (4S)-4-[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92860981
butyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3091111
2-ethoxyethyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7065526

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-6-methyl-4-[5-(3-nitrophenyl)furan-2-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4R)-6-methyl-4-[5-(3-nitrophenyl)furan-2-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 1105691) is methyl (4R)-6-methyl-4-[5-(3-nitrophenyl)furan-2-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4R)-6-methyl-4-[5-(3-nitrophenyl)furan-2-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4R)-6-methyl-4-[5-(3-nitrophenyl)furan-2-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of methyl (4R)-6-methyl-4-[5-(3-nitrophenyl)furan-2-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is FYQDPZXRMZZOCL-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H15N3O6/c1-9-14(16(21)25-2)15(19-17(22)18-9)13-7-6-12(26-13)10-4-3-5-11(8-10)20(23)24/h3-8,15H,1-2H3,(H2,18,19,22)/t15-/m0/s1.
What are the key properties of methyl (4R)-6-methyl-4-[5-(3-nitrophenyl)furan-2-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4R)-6-methyl-4-[5-(3-nitrophenyl)furan-2-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 357.32 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-6-methyl-4-[5-(3-nitrophenyl)furan-2-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 1105691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).