methyl 3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C15H17N3O5 — CID 4280177

IUPACmethyl 3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN1C(=O)NC(c2ccccc2[N+](=O)[O-])C(C(=O)OC)=C1C
InChIInChI=1S/C15H17N3O5/c1-4-17-9(2)12(14(19)23-3)13(16-15(17)20)10-7-5-6-8-11(10)18(21)22/h5-8,13H,4H2,1-3H3,(H,16,20)
InChIKeySMWBTMWORWAPAB-UHFFFAOYSA-N
MW319.32 g/mol
LogP2.13
Rot. Bonds4

About methyl 3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate

methyl 3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 4280177) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is methyl 3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID4280177
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Namemethyl 3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN1C(=O)NC(c2ccccc2[N+](=O)[O-])C(C(=O)OC)=C1C
InChIInChI=1S/C15H17N3O5/c1-4-17-9(2)12(14(19)23-3)13(16-15(17)20)10-7-5-6-8-11(10)18(21)22/h5-8,13H,4H2,1-3H3,(H,16,20)
InChIKeySMWBTMWORWAPAB-UHFFFAOYSA-N
XLogP2.13
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.13
H-Bond Donors ≤ 51
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

propyl (6S)-3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2167794
propan-2-yl (6S)-3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 722621
methyl (6R)-3-ethyl-4-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 713508
methyl 6-(2,3-dichlorophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 17477692
propan-2-yl 3-benzyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 21177722
2-methoxyethyl 3,4-dimethyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3122584
dimethyl (2R)-4,6-dimethyl-2-(2-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate
CID 779837
diethyl 1-ethyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 139939569
[3-ethyl-4-methyl-6-(2-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528262
dimethyl 1-(2-hydroxyethyl)-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 102146847
methyl 6-(2,4-difluorophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 17442427
methyl 6-(2,4-dichlorophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2966171

Frequently Asked Questions

What is the IUPAC name of methyl 3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 4280177) is methyl 3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCN1C(=O)NC(c2ccccc2[N+](=O)[O-])C(C(=O)OC)=C1C.
What is the InChIKey of methyl 3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is SMWBTMWORWAPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5/c1-4-17-9(2)12(14(19)23-3)13(16-15(17)20)10-7-5-6-8-11(10)18(21)22/h5-8,13H,4H2,1-3H3,(H,16,20).
What are the key properties of methyl 3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
methyl 3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 319.32 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 4280177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).