methyl 4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methoxy]-3-nitrobenzoate

C17H16N4O5 — CID 55374668

IUPACmethyl 4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methoxy]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(OCc2cn3c(C)cc(C)nc3n2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16N4O5/c1-10-6-11(2)20-8-13(19-17(20)18-10)9-26-15-5-4-12(16(22)25-3)7-14(15)21(23)24/h4-8H,9H2,1-3H3
InChIKeyQVUCAXXDLCANFM-UHFFFAOYSA-N
MW356.34 g/mol
LogP2.62
Rot. Bonds5

About methyl 4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methoxy]-3-nitrobenzoate

methyl 4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methoxy]-3-nitrobenzoate (PubChem CID 55374668) has the molecular formula C17H16N4O5 and a molecular weight of 356.34 g/mol. Its IUPAC name is methyl 4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methoxy]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methoxy]-3-nitrobenzoate
PubChem CID55374668
Molecular FormulaC17H16N4O5
Molecular Weight356.34 g/mol
Exact Mass356.11
IUPAC Namemethyl 4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methoxy]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(OCc2cn3c(C)cc(C)nc3n2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16N4O5/c1-10-6-11(2)20-8-13(19-17(20)18-10)9-26-15-5-4-12(16(22)25-3)7-14(15)21(23)24/h4-8H,9H2,1-3H3
InChIKeyQVUCAXXDLCANFM-UHFFFAOYSA-N
XLogP2.62
TPSA108.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methoxy]-3-nitrobenzoate?
The IUPAC name of methyl 4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methoxy]-3-nitrobenzoate (CID 55374668) is methyl 4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methoxy]-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methoxy]-3-nitrobenzoate?
The canonical SMILES for methyl 4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methoxy]-3-nitrobenzoate is COC(=O)c1ccc(OCc2cn3c(C)cc(C)nc3n2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methoxy]-3-nitrobenzoate?
The InChIKey is QVUCAXXDLCANFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O5/c1-10-6-11(2)20-8-13(19-17(20)18-10)9-26-15-5-4-12(16(22)25-3)7-14(15)21(23)24/h4-8H,9H2,1-3H3.
What are the key properties of methyl 4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methoxy]-3-nitrobenzoate?
methyl 4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methoxy]-3-nitrobenzoate has a molecular weight of 356.34 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methoxy]-3-nitrobenzoate is sourced from PubChem (CID 55374668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).