[3,4-dimethyl-2-[(4-nitrophenyl)methyl]-6-oxo-1,2-dihydropyrimidin-5-yl] acetate

C15H17N3O5 — CID 66875851

IUPAC[3,4-dimethyl-2-[(4-nitrophenyl)methyl]-6-oxo-1,2-dihydropyrimidin-5-yl] acetate
SMILESCC(=O)OC1=C(C)N(C)C(Cc2ccc([N+](=O)[O-])cc2)NC1=O
InChIInChI=1S/C15H17N3O5/c1-9-14(23-10(2)19)15(20)16-13(17(9)3)8-11-4-6-12(7-5-11)18(21)22/h4-7,13H,8H2,1-3H3,(H,16,20)
InChIKeyDOLDZDFVUNGALO-UHFFFAOYSA-N
MW319.32 g/mol
LogP1.32
Rot. Bonds4

About [3,4-dimethyl-2-[(4-nitrophenyl)methyl]-6-oxo-1,2-dihydropyrimidin-5-yl] acetate

[3,4-dimethyl-2-[(4-nitrophenyl)methyl]-6-oxo-1,2-dihydropyrimidin-5-yl] acetate (PubChem CID 66875851) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is [3,4-dimethyl-2-[(4-nitrophenyl)methyl]-6-oxo-1,2-dihydropyrimidin-5-yl] acetate.

Molecular Properties

Compound Name[3,4-dimethyl-2-[(4-nitrophenyl)methyl]-6-oxo-1,2-dihydropyrimidin-5-yl] acetate
PubChem CID66875851
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Name[3,4-dimethyl-2-[(4-nitrophenyl)methyl]-6-oxo-1,2-dihydropyrimidin-5-yl] acetate
SMILESCC(=O)OC1=C(C)N(C)C(Cc2ccc([N+](=O)[O-])cc2)NC1=O
InChIInChI=1S/C15H17N3O5/c1-9-14(23-10(2)19)15(20)16-13(17(9)3)8-11-4-6-12(7-5-11)18(21)22/h4-7,13H,8H2,1-3H3,(H,16,20)
InChIKeyDOLDZDFVUNGALO-UHFFFAOYSA-N
XLogP1.32
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 51.32
H-Bond Donors ≤ 51
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

(3R,6S)-6-[(4-nitrophenyl)methyl]-1-propyl-3-(sulfanylmethyl)piperazine-2,5-dione
CID 10735676
(2S)-2-[(4-nitrophenyl)methyl]azetidine
CID 118903404
(4-nitrophenyl)methyl 1-acetylpiperidine-4-carboxylate
CID 78764011
[1-[(4-nitrophenyl)methyl]indol-6-yl] acetate
CID 174506906
1-[2-[(4-nitrophenyl)methyl]-2H-1,3-benzothiazol-3-yl]ethanone
CID 71418933
azepan-1-yl-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanone
CID 55828744
5-benzyl-3-[2-(4-nitrophenyl)ethyl]imidazolidine-2,4-dione
CID 19752551
(2S)-1-[(4-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 22875200
(4-aminophenyl)methyl acetate;(4-nitrophenyl)methyl acetate
CID 159369560
(2S)-2-[(4-nitrophenyl)methyl]aziridine
CID 89033647
acetic acid;(4-nitrophenyl) hydrogen carbonate
CID 175389451
trisodium;(4-nitrophenyl) acetate;phosphate
CID 175833825

Frequently Asked Questions

What is the IUPAC name of [3,4-dimethyl-2-[(4-nitrophenyl)methyl]-6-oxo-1,2-dihydropyrimidin-5-yl] acetate?
The IUPAC name of [3,4-dimethyl-2-[(4-nitrophenyl)methyl]-6-oxo-1,2-dihydropyrimidin-5-yl] acetate (CID 66875851) is [3,4-dimethyl-2-[(4-nitrophenyl)methyl]-6-oxo-1,2-dihydropyrimidin-5-yl] acetate.
What is the SMILES notation for [3,4-dimethyl-2-[(4-nitrophenyl)methyl]-6-oxo-1,2-dihydropyrimidin-5-yl] acetate?
The canonical SMILES for [3,4-dimethyl-2-[(4-nitrophenyl)methyl]-6-oxo-1,2-dihydropyrimidin-5-yl] acetate is CC(=O)OC1=C(C)N(C)C(Cc2ccc([N+](=O)[O-])cc2)NC1=O.
What is the InChIKey of [3,4-dimethyl-2-[(4-nitrophenyl)methyl]-6-oxo-1,2-dihydropyrimidin-5-yl] acetate?
The InChIKey is DOLDZDFVUNGALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5/c1-9-14(23-10(2)19)15(20)16-13(17(9)3)8-11-4-6-12(7-5-11)18(21)22/h4-7,13H,8H2,1-3H3,(H,16,20).
What are the key properties of [3,4-dimethyl-2-[(4-nitrophenyl)methyl]-6-oxo-1,2-dihydropyrimidin-5-yl] acetate?
[3,4-dimethyl-2-[(4-nitrophenyl)methyl]-6-oxo-1,2-dihydropyrimidin-5-yl] acetate has a molecular weight of 319.32 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-dimethyl-2-[(4-nitrophenyl)methyl]-6-oxo-1,2-dihydropyrimidin-5-yl] acetate is sourced from PubChem (CID 66875851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).