[5-bromo-3-(methoxymethyl)-2-nitrophenyl]-(4,6-dimethoxypyrimidin-2-yl)methanone

C15H14BrN3O6 — CID 141342136

IUPAC[5-bromo-3-(methoxymethyl)-2-nitrophenyl]-(4,6-dimethoxypyrimidin-2-yl)methanone
SMILESCOCc1cc(Br)cc(C(=O)c2nc(OC)cc(OC)n2)c1[N+](=O)[O-]
InChIInChI=1S/C15H14BrN3O6/c1-23-7-8-4-9(16)5-10(13(8)19(21)22)14(20)15-17-11(24-2)6-12(18-15)25-3/h4-6H,7H2,1-3H3
InChIKeyZVHWIIGMZYJXBG-UHFFFAOYSA-N
MW412.20 g/mol
LogP2.54
Rot. Bonds7

About [5-bromo-3-(methoxymethyl)-2-nitrophenyl]-(4,6-dimethoxypyrimidin-2-yl)methanone

[5-bromo-3-(methoxymethyl)-2-nitrophenyl]-(4,6-dimethoxypyrimidin-2-yl)methanone (PubChem CID 141342136) has the molecular formula C15H14BrN3O6 and a molecular weight of 412.20 g/mol. Its IUPAC name is [5-bromo-3-(methoxymethyl)-2-nitrophenyl]-(4,6-dimethoxypyrimidin-2-yl)methanone.

Molecular Properties

Compound Name[5-bromo-3-(methoxymethyl)-2-nitrophenyl]-(4,6-dimethoxypyrimidin-2-yl)methanone
PubChem CID141342136
Molecular FormulaC15H14BrN3O6
Molecular Weight412.20 g/mol
Exact Mass411.01
IUPAC Name[5-bromo-3-(methoxymethyl)-2-nitrophenyl]-(4,6-dimethoxypyrimidin-2-yl)methanone
SMILESCOCc1cc(Br)cc(C(=O)c2nc(OC)cc(OC)n2)c1[N+](=O)[O-]
InChIInChI=1S/C15H14BrN3O6/c1-23-7-8-4-9(16)5-10(13(8)19(21)22)14(20)15-17-11(24-2)6-12(18-15)25-3/h4-6H,7H2,1-3H3
InChIKeyZVHWIIGMZYJXBG-UHFFFAOYSA-N
XLogP2.54
TPSA113.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.20
LogP ≤ 52.54
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

[5-bromo-2-nitro-3-(propan-2-yloxymethyl)phenyl]-(4,6-dimethoxypyrimidin-2-yl)methanone
CID 141342114
(4,6-dimethoxypyrimidin-2-yl)-[5-fluoro-3-(methoxymethyl)-2-nitrophenyl]methanone
CID 141342160
(4,6-dimethoxypyrimidin-2-yl)-(3-ethyl-2-nitrophenyl)methanone
CID 18417992
[5-bromo-3-(ethoxymethyl)-2-nitrophenyl]-(4,6-dimethoxypyrimidin-2-yl)methanol
CID 141342168
methyl 5-bromo-3-(bromomethyl)-2-nitrobenzoate
CID 171024306
methyl 5-bromo-3-methoxy-2-nitrobenzoate
CID 3527523
[2-amino-3-(methoxymethyl)phenyl]-(4,6-dimethoxypyrimidin-2-yl)methanol;[2-amino-3-(methoxymethyl)phenyl]-(4,6-dimethoxypyrimidin-2-yl)methanone
CID 158780902
4-bromo-2-(difluoromethyl)-6-methoxy-3-nitropyridine
CID 118834452
methyl 5-bromo-3-fluoro-2-nitrobenzoate
CID 131273968
(4,6-dimethoxypyrimidin-2-yl)-[5-fluoro-2-nitro-3-(propan-2-yloxymethyl)phenyl]methanol
CID 141342146
(4,6-dimethoxypyrimidin-2-yl)-[5-fluoro-3-[(2-methylpropan-2-yl)oxymethyl]-2-nitrophenyl]methanol
CID 141342130
(2-amino-3-fluorophenyl)-(4,6-dimethoxypyrimidin-2-yl)methanone
CID 67350239

Frequently Asked Questions

What is the IUPAC name of [5-bromo-3-(methoxymethyl)-2-nitrophenyl]-(4,6-dimethoxypyrimidin-2-yl)methanone?
The IUPAC name of [5-bromo-3-(methoxymethyl)-2-nitrophenyl]-(4,6-dimethoxypyrimidin-2-yl)methanone (CID 141342136) is [5-bromo-3-(methoxymethyl)-2-nitrophenyl]-(4,6-dimethoxypyrimidin-2-yl)methanone.
What is the SMILES notation for [5-bromo-3-(methoxymethyl)-2-nitrophenyl]-(4,6-dimethoxypyrimidin-2-yl)methanone?
The canonical SMILES for [5-bromo-3-(methoxymethyl)-2-nitrophenyl]-(4,6-dimethoxypyrimidin-2-yl)methanone is COCc1cc(Br)cc(C(=O)c2nc(OC)cc(OC)n2)c1[N+](=O)[O-].
What is the InChIKey of [5-bromo-3-(methoxymethyl)-2-nitrophenyl]-(4,6-dimethoxypyrimidin-2-yl)methanone?
The InChIKey is ZVHWIIGMZYJXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O6/c1-23-7-8-4-9(16)5-10(13(8)19(21)22)14(20)15-17-11(24-2)6-12(18-15)25-3/h4-6H,7H2,1-3H3.
What are the key properties of [5-bromo-3-(methoxymethyl)-2-nitrophenyl]-(4,6-dimethoxypyrimidin-2-yl)methanone?
[5-bromo-3-(methoxymethyl)-2-nitrophenyl]-(4,6-dimethoxypyrimidin-2-yl)methanone has a molecular weight of 412.20 g/mol, XLogP of 2.54, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-3-(methoxymethyl)-2-nitrophenyl]-(4,6-dimethoxypyrimidin-2-yl)methanone is sourced from PubChem (CID 141342136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).