methyl 6-methyl-3-nitro-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate

C14H12F3N3O5 — CID 16680618

IUPACmethyl 6-methyl-3-nitro-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)N([N+](=O)[O-])C1c1ccccc1C(F)(F)F
InChIInChI=1S/C14H12F3N3O5/c1-7-10(12(21)25-2)11(19(20(23)24)13(22)18-7)8-5-3-4-6-9(8)14(15,16)17/h3-6,11H,1-2H3,(H,18,22)
InChIKeyPZBPFNRQHXIANC-UHFFFAOYSA-N
MW359.26 g/mol
LogP2.41
Rot. Bonds3

About methyl 6-methyl-3-nitro-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate

methyl 6-methyl-3-nitro-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 16680618) has the molecular formula C14H12F3N3O5 and a molecular weight of 359.26 g/mol. Its IUPAC name is methyl 6-methyl-3-nitro-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-3-nitro-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate
PubChem CID16680618
Molecular FormulaC14H12F3N3O5
Molecular Weight359.26 g/mol
Exact Mass359.07
IUPAC Namemethyl 6-methyl-3-nitro-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)N([N+](=O)[O-])C1c1ccccc1C(F)(F)F
InChIInChI=1S/C14H12F3N3O5/c1-7-10(12(21)25-2)11(19(20(23)24)13(22)18-7)8-5-3-4-6-9(8)14(15,16)17/h3-6,11H,1-2H3,(H,18,22)
InChIKeyPZBPFNRQHXIANC-UHFFFAOYSA-N
XLogP2.41
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.26
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (7R)-5-methyl-7-[2-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 975906
methyl 2,6-dimethyl-5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
CID 21442898
5-O-(2-chloroethyl) 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 14672814
methyl 2,6-diethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
CID 70041086
methyl (4S)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1049412
3-O-ethyl 5-O-methyl 2-(hydroxymethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 139655403
methyl (6R)-3-ethyl-4-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 713508
5-O-(2-ethylsulfanylethyl) 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 154193663
dimethyl 2,6-diethyl-1-methyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 71575868
dimethyl (2R,3S,4R)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyridine-3,5-dicarboxylate
CID 13313713
ethyl 3-[cyclohexyl(methyl)carbamoyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate
CID 139677302
N-(diaminomethylidene)-2-(2,6-dichlorophenyl)acetamide;methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
CID 91799378

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-3-nitro-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 6-methyl-3-nitro-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate (CID 16680618) is methyl 6-methyl-3-nitro-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-methyl-3-nitro-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-methyl-3-nitro-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=O)N([N+](=O)[O-])C1c1ccccc1C(F)(F)F.
What is the InChIKey of methyl 6-methyl-3-nitro-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is PZBPFNRQHXIANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O5/c1-7-10(12(21)25-2)11(19(20(23)24)13(22)18-7)8-5-3-4-6-9(8)14(15,16)17/h3-6,11H,1-2H3,(H,18,22).
What are the key properties of methyl 6-methyl-3-nitro-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate?
methyl 6-methyl-3-nitro-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 359.26 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-3-nitro-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 16680618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).