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

C15H17N3O5 — CID 45103668

IUPACmethyl 1,3,6-trimethyl-4-(2-nitrophenyl)-2-oxo-4H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=O)N(C)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O5/c1-9-12(14(19)23-4)13(17(3)15(20)16(9)2)10-7-5-6-8-11(10)18(21)22/h5-8,13H,1-4H3
InChIKeyNAZILVORCNLTPV-UHFFFAOYSA-N
MW319.32 g/mol
LogP2.08
Rot. Bonds3

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

methyl 1,3,6-trimethyl-4-(2-nitrophenyl)-2-oxo-4H-pyrimidine-5-carboxylate (PubChem CID 45103668) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is methyl 1,3,6-trimethyl-4-(2-nitrophenyl)-2-oxo-4H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 1,3,6-trimethyl-4-(2-nitrophenyl)-2-oxo-4H-pyrimidine-5-carboxylate
PubChem CID45103668
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Namemethyl 1,3,6-trimethyl-4-(2-nitrophenyl)-2-oxo-4H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=O)N(C)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O5/c1-9-12(14(19)23-4)13(17(3)15(20)16(9)2)10-7-5-6-8-11(10)18(21)22/h5-8,13H,1-4H3
InChIKeyNAZILVORCNLTPV-UHFFFAOYSA-N
XLogP2.08
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (4S)-1,3,6-trimethyl-4-(3-nitrophenyl)-2-oxo-4H-pyrimidine-5-carboxylate
CID 748134
dimethyl 1-(2-hydroxyethyl)-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 102146847
dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-4H-pyran-3,5-dicarboxylate
CID 10914985
methyl 4-(4-methoxyphenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
CID 45103665
methyl 4-(3-chlorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
CID 18171052
methyl 3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4280177
(2S)-3-acetyl-4-hydroxy-1-methyl-2-(2-nitrophenyl)-2H-pyrrol-5-one
CID 790633
2-methoxyethyl 3,4-dimethyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3122584
methyl 1-(4-methylphenyl)sulfonyl-2-(2-nitrophenyl)-2,5-dihydropyrrole-3-carboxylate
CID 24895523
methyl 8-methyl-6-(2-nitrophenyl)-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 5044418
methyl 2-ethyl-7-methyl-5-(2-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3729686
methyl (4R)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 982817

Frequently Asked Questions

What is the IUPAC name of methyl 1,3,6-trimethyl-4-(2-nitrophenyl)-2-oxo-4H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 1,3,6-trimethyl-4-(2-nitrophenyl)-2-oxo-4H-pyrimidine-5-carboxylate (CID 45103668) is methyl 1,3,6-trimethyl-4-(2-nitrophenyl)-2-oxo-4H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 1,3,6-trimethyl-4-(2-nitrophenyl)-2-oxo-4H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 1,3,6-trimethyl-4-(2-nitrophenyl)-2-oxo-4H-pyrimidine-5-carboxylate is COC(=O)C1=C(C)N(C)C(=O)N(C)C1c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 1,3,6-trimethyl-4-(2-nitrophenyl)-2-oxo-4H-pyrimidine-5-carboxylate?
The InChIKey is NAZILVORCNLTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5/c1-9-12(14(19)23-4)13(17(3)15(20)16(9)2)10-7-5-6-8-11(10)18(21)22/h5-8,13H,1-4H3.
What are the key properties of methyl 1,3,6-trimethyl-4-(2-nitrophenyl)-2-oxo-4H-pyrimidine-5-carboxylate?
methyl 1,3,6-trimethyl-4-(2-nitrophenyl)-2-oxo-4H-pyrimidine-5-carboxylate has a molecular weight of 319.32 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3,6-trimethyl-4-(2-nitrophenyl)-2-oxo-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 45103668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).