[1-(6-methyl-5-nitro-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)naphthalen-2-yl] acetate

C17H15N3O5 — CID 21237072

IUPAC[1-(6-methyl-5-nitro-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)naphthalen-2-yl] acetate
SMILESCC(=O)Oc1ccc2ccccc2c1C1NC(=O)NC(C)=C1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O5/c1-9-16(20(23)24)15(19-17(22)18-9)14-12-6-4-3-5-11(12)7-8-13(14)25-10(2)21/h3-8,15H,1-2H3,(H2,18,19,22)
InChIKeyVHOGTIRVUSUVOM-UHFFFAOYSA-N
MW341.32 g/mol
LogP2.63
Rot. Bonds3

About [1-(6-methyl-5-nitro-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)naphthalen-2-yl] acetate

[1-(6-methyl-5-nitro-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)naphthalen-2-yl] acetate (PubChem CID 21237072) has the molecular formula C17H15N3O5 and a molecular weight of 341.32 g/mol. Its IUPAC name is [1-(6-methyl-5-nitro-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[1-(6-methyl-5-nitro-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)naphthalen-2-yl] acetate
PubChem CID21237072
Molecular FormulaC17H15N3O5
Molecular Weight341.32 g/mol
Exact Mass341.10
IUPAC Name[1-(6-methyl-5-nitro-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)naphthalen-2-yl] acetate
SMILESCC(=O)Oc1ccc2ccccc2c1C1NC(=O)NC(C)=C1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O5/c1-9-16(20(23)24)15(19-17(22)18-9)14-12-6-4-3-5-11(12)7-8-13(14)25-10(2)21/h3-8,15H,1-2H3,(H2,18,19,22)
InChIKeyVHOGTIRVUSUVOM-UHFFFAOYSA-N
XLogP2.63
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 52.63
H-Bond Donors ≤ 52
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

6-methyl-5-nitro-4-(2-phenylmethoxynaphthalen-1-yl)-3,4-dihydro-1H-pyrimidin-2-one
CID 21237112
ethyl (4S)-4-(2-acetyloxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1102744
propan-2-yl 4-(2-benzoyloxynaphthalen-1-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 21237091
ethyl 4-[2-[4-[1-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 21235556
2-methoxyethyl 4-(2-benzoyloxynaphthalen-1-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 21237092
methyl 6-(2-acetyloxynaphthalen-1-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 21237074
ethyl (4S)-4-[2-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1104734
2-methylpropyl 4-(2-methoxynaphthalen-1-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843384
methyl 6-(2-acetyloxynaphthalen-1-yl)-3-benzyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3428177
2-methylpropyl 6-methyl-2-oxo-4-(2-phenylmethoxynaphthalen-1-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846477
(4R)-N-(2,4-dimethoxyphenyl)-4-(2-methoxynaphthalen-1-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1157954
ethyl 4-(2-methoxynaphthalen-1-yl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843393

Frequently Asked Questions

What is the IUPAC name of [1-(6-methyl-5-nitro-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)naphthalen-2-yl] acetate?
The IUPAC name of [1-(6-methyl-5-nitro-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)naphthalen-2-yl] acetate (CID 21237072) is [1-(6-methyl-5-nitro-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)naphthalen-2-yl] acetate.
What is the SMILES notation for [1-(6-methyl-5-nitro-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)naphthalen-2-yl] acetate?
The canonical SMILES for [1-(6-methyl-5-nitro-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)naphthalen-2-yl] acetate is CC(=O)Oc1ccc2ccccc2c1C1NC(=O)NC(C)=C1[N+](=O)[O-].
What is the InChIKey of [1-(6-methyl-5-nitro-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)naphthalen-2-yl] acetate?
The InChIKey is VHOGTIRVUSUVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5/c1-9-16(20(23)24)15(19-17(22)18-9)14-12-6-4-3-5-11(12)7-8-13(14)25-10(2)21/h3-8,15H,1-2H3,(H2,18,19,22).
What are the key properties of [1-(6-methyl-5-nitro-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)naphthalen-2-yl] acetate?
[1-(6-methyl-5-nitro-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)naphthalen-2-yl] acetate has a molecular weight of 341.32 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-methyl-5-nitro-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)naphthalen-2-yl] acetate is sourced from PubChem (CID 21237072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).