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

C14H15N3O6 — CID 110273791

IUPACmethyl 6-(methoxymethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOCC1=C(C(=O)OC)C(c2cccc([N+](=O)[O-])c2)NC(=O)N1
InChIInChI=1S/C14H15N3O6/c1-22-7-10-11(13(18)23-2)12(16-14(19)15-10)8-4-3-5-9(6-8)17(20)21/h3-6,12H,7H2,1-2H3,(H2,15,16,19)
InChIKeyPFRHEIOSZIQEQY-UHFFFAOYSA-N
MW321.29 g/mol
LogP1.02
Rot. Bonds5

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

methyl 6-(methoxymethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110273791) has the molecular formula C14H15N3O6 and a molecular weight of 321.29 g/mol. Its IUPAC name is methyl 6-(methoxymethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(methoxymethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110273791
Molecular FormulaC14H15N3O6
Molecular Weight321.29 g/mol
Exact Mass321.10
IUPAC Namemethyl 6-(methoxymethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOCC1=C(C(=O)OC)C(c2cccc([N+](=O)[O-])c2)NC(=O)N1
InChIInChI=1S/C14H15N3O6/c1-22-7-10-11(13(18)23-2)12(16-14(19)15-10)8-4-3-5-9(6-8)17(20)21/h3-6,12H,7H2,1-2H3,(H2,15,16,19)
InChIKeyPFRHEIOSZIQEQY-UHFFFAOYSA-N
XLogP1.02
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 51.02
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'}

Analyze methyl 6-(methoxymethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (4S)-4-(3-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 741202
methyl (4S)-6-ethyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652587
5-O-ethyl 3-O-methyl 2-(methoxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46887652
ethyl (4S)-6-amino-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7591960
ethyl (4S)-6-(benzylsulfanylmethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1258169
ethyl 6-(benzylsulfanylmethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2982775
methyl (6S)-4-methyl-6-(3-nitrophenyl)-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 9449145
2-ethoxyethyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7065526
butyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3091111
dimethyl (6S)-3-(4-chlorophenyl)-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate
CID 95384590
ethyl 6-(2,3-dihydroindol-1-ylmethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2978593
benzyl 4-(3-chlorophenyl)-6-(methoxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 22570187

Frequently Asked Questions

What is the IUPAC name of methyl 6-(methoxymethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 6-(methoxymethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110273791) is methyl 6-(methoxymethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-(methoxymethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-(methoxymethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COCC1=C(C(=O)OC)C(c2cccc([N+](=O)[O-])c2)NC(=O)N1.
What is the InChIKey of methyl 6-(methoxymethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is PFRHEIOSZIQEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O6/c1-22-7-10-11(13(18)23-2)12(16-14(19)15-10)8-4-3-5-9(6-8)17(20)21/h3-6,12H,7H2,1-2H3,(H2,15,16,19).
What are the key properties of methyl 6-(methoxymethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 6-(methoxymethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 321.29 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(methoxymethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110273791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).