[5-bromo-2-nitro-3-(propan-2-yloxymethyl)phenyl]-(4,6-dimethoxypyrimidin-2-yl)methanone

C17H18BrN3O6 — CID 141342114

IUPAC[5-bromo-2-nitro-3-(propan-2-yloxymethyl)phenyl]-(4,6-dimethoxypyrimidin-2-yl)methanone
SMILESCOc1cc(OC)nc(C(=O)c2cc(Br)cc(COC(C)C)c2[N+](=O)[O-])n1
InChIInChI=1S/C17H18BrN3O6/c1-9(2)27-8-10-5-11(18)6-12(15(10)21(23)24)16(22)17-19-13(25-3)7-14(20-17)26-4/h5-7,9H,8H2,1-4H3
InChIKeyQSYPDQPIDATQOP-UHFFFAOYSA-N
MW440.25 g/mol
LogP3.32
Rot. Bonds8

About [5-bromo-2-nitro-3-(propan-2-yloxymethyl)phenyl]-(4,6-dimethoxypyrimidin-2-yl)methanone

[5-bromo-2-nitro-3-(propan-2-yloxymethyl)phenyl]-(4,6-dimethoxypyrimidin-2-yl)methanone (PubChem CID 141342114) has the molecular formula C17H18BrN3O6 and a molecular weight of 440.25 g/mol. Its IUPAC name is [5-bromo-2-nitro-3-(propan-2-yloxymethyl)phenyl]-(4,6-dimethoxypyrimidin-2-yl)methanone.

Molecular Properties

Compound Name[5-bromo-2-nitro-3-(propan-2-yloxymethyl)phenyl]-(4,6-dimethoxypyrimidin-2-yl)methanone
PubChem CID141342114
Molecular FormulaC17H18BrN3O6
Molecular Weight440.25 g/mol
Exact Mass439.04
IUPAC Name[5-bromo-2-nitro-3-(propan-2-yloxymethyl)phenyl]-(4,6-dimethoxypyrimidin-2-yl)methanone
SMILESCOc1cc(OC)nc(C(=O)c2cc(Br)cc(COC(C)C)c2[N+](=O)[O-])n1
InChIInChI=1S/C17H18BrN3O6/c1-9(2)27-8-10-5-11(18)6-12(15(10)21(23)24)16(22)17-19-13(25-3)7-14(20-17)26-4/h5-7,9H,8H2,1-4H3
InChIKeyQSYPDQPIDATQOP-UHFFFAOYSA-N
XLogP3.32
TPSA113.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.25
LogP ≤ 53.32
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-3-(methoxymethyl)-2-nitrophenyl]-(4,6-dimethoxypyrimidin-2-yl)methanone
CID 141342136
(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
(4,6-dimethoxypyrimidin-2-yl)-[5-fluoro-2-nitro-3-(propan-2-yloxymethyl)phenyl]methanol
CID 141342146
[5-bromo-3-(ethoxymethyl)-2-nitrophenyl]-(4,6-dimethoxypyrimidin-2-yl)methanol
CID 141342168
methyl 5-bromo-3-(bromomethyl)-2-nitrobenzoate
CID 171024306
4-bromo-2-(difluoromethyl)-6-methoxy-3-nitropyridine
CID 118834452
2-chloro-6-methoxy-4-methyl-3-nitropyridine
CID 146235051
methyl 5-bromo-3-methoxy-2-nitrobenzoate
CID 3527523
(4,6-dimethoxypyrimidin-2-yl)-[5-fluoro-3-[(2-methylpropan-2-yl)oxymethyl]-2-nitrophenyl]methanol
CID 141342130
(4,6-dimethoxypyrimidin-2-yl)-[5-fluoro-2-nitro-3-(propoxymethyl)phenyl]methanol
CID 141342125
5-bromo-1-(bromomethyl)-3-methyl-2-nitrobenzene
CID 131076822

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-nitro-3-(propan-2-yloxymethyl)phenyl]-(4,6-dimethoxypyrimidin-2-yl)methanone?
The IUPAC name of [5-bromo-2-nitro-3-(propan-2-yloxymethyl)phenyl]-(4,6-dimethoxypyrimidin-2-yl)methanone (CID 141342114) is [5-bromo-2-nitro-3-(propan-2-yloxymethyl)phenyl]-(4,6-dimethoxypyrimidin-2-yl)methanone.
What is the SMILES notation for [5-bromo-2-nitro-3-(propan-2-yloxymethyl)phenyl]-(4,6-dimethoxypyrimidin-2-yl)methanone?
The canonical SMILES for [5-bromo-2-nitro-3-(propan-2-yloxymethyl)phenyl]-(4,6-dimethoxypyrimidin-2-yl)methanone is COc1cc(OC)nc(C(=O)c2cc(Br)cc(COC(C)C)c2[N+](=O)[O-])n1.
What is the InChIKey of [5-bromo-2-nitro-3-(propan-2-yloxymethyl)phenyl]-(4,6-dimethoxypyrimidin-2-yl)methanone?
The InChIKey is QSYPDQPIDATQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O6/c1-9(2)27-8-10-5-11(18)6-12(15(10)21(23)24)16(22)17-19-13(25-3)7-14(20-17)26-4/h5-7,9H,8H2,1-4H3.
What are the key properties of [5-bromo-2-nitro-3-(propan-2-yloxymethyl)phenyl]-(4,6-dimethoxypyrimidin-2-yl)methanone?
[5-bromo-2-nitro-3-(propan-2-yloxymethyl)phenyl]-(4,6-dimethoxypyrimidin-2-yl)methanone has a molecular weight of 440.25 g/mol, XLogP of 3.32, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-nitro-3-(propan-2-yloxymethyl)phenyl]-(4,6-dimethoxypyrimidin-2-yl)methanone is sourced from PubChem (CID 141342114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).