[5-bromo-3-(ethoxymethyl)-2-nitrophenyl]-(4,6-dimethoxypyrimidin-2-yl)methanol

C16H18BrN3O6 — CID 141342168

IUPAC[5-bromo-3-(ethoxymethyl)-2-nitrophenyl]-(4,6-dimethoxypyrimidin-2-yl)methanol
SMILESCCOCc1cc(Br)cc(C(O)c2nc(OC)cc(OC)n2)c1[N+](=O)[O-]
InChIInChI=1S/C16H18BrN3O6/c1-4-26-8-9-5-10(17)6-11(14(9)20(22)23)15(21)16-18-12(24-2)7-13(19-16)25-3/h5-7,15,21H,4,8H2,1-3H3
InChIKeyZTNXGAVHGQZHHD-UHFFFAOYSA-N
MW428.24 g/mol
LogP2.78
Rot. Bonds8

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

[5-bromo-3-(ethoxymethyl)-2-nitrophenyl]-(4,6-dimethoxypyrimidin-2-yl)methanol (PubChem CID 141342168) has the molecular formula C16H18BrN3O6 and a molecular weight of 428.24 g/mol. Its IUPAC name is [5-bromo-3-(ethoxymethyl)-2-nitrophenyl]-(4,6-dimethoxypyrimidin-2-yl)methanol.

Molecular Properties

Compound Name[5-bromo-3-(ethoxymethyl)-2-nitrophenyl]-(4,6-dimethoxypyrimidin-2-yl)methanol
PubChem CID141342168
Molecular FormulaC16H18BrN3O6
Molecular Weight428.24 g/mol
Exact Mass427.04
IUPAC Name[5-bromo-3-(ethoxymethyl)-2-nitrophenyl]-(4,6-dimethoxypyrimidin-2-yl)methanol
SMILESCCOCc1cc(Br)cc(C(O)c2nc(OC)cc(OC)n2)c1[N+](=O)[O-]
InChIInChI=1S/C16H18BrN3O6/c1-4-26-8-9-5-10(17)6-11(14(9)20(22)23)15(21)16-18-12(24-2)7-13(19-16)25-3/h5-7,15,21H,4,8H2,1-3H3
InChIKeyZTNXGAVHGQZHHD-UHFFFAOYSA-N
XLogP2.78
TPSA116.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.24
LogP ≤ 52.78
H-Bond Donors ≤ 51
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'}

Analyze [5-bromo-3-(ethoxymethyl)-2-nitrophenyl]-(4,6-dimethoxypyrimidin-2-yl)methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4,6-dimethoxypyrimidin-2-yl)-[3-(ethoxymethyl)-2-nitrophenyl]methanol
CID 141342163
(4,6-dimethoxypyrimidin-2-yl)-[5-fluoro-2-nitro-3-(propoxymethyl)phenyl]methanol
CID 141342125
(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
[5-bromo-3-(methoxymethyl)-2-nitrophenyl]-(4,6-dimethoxypyrimidin-2-yl)methanone
CID 141342136
[5-bromo-2-nitro-3-(propan-2-yloxymethyl)phenyl]-(4,6-dimethoxypyrimidin-2-yl)methanone
CID 141342114
4-bromo-2-(difluoromethyl)-6-methoxy-3-nitropyridine
CID 118834452
(4,6-dimethoxypyrimidin-2-yl)-[5-fluoro-3-(methoxymethyl)-2-nitrophenyl]methanone
CID 141342160
N-[2-[(4,6-dimethoxypyrimidin-2-yl)-hydroxymethyl]-6-(methoxymethyl)phenyl]acetamide
CID 67133435
(1R)-1-[5-bromo-2-(ethoxymethoxy)-3-nitrophenyl]ethanol
CID 104890698
(4,6-dimethoxypyrimidin-2-yl)-(3-ethyl-2-nitrophenyl)methanone
CID 18417992
(1S)-1-(5-bromo-2-methoxy-3-nitrophenyl)ethanol
CID 104890600

Frequently Asked Questions

What is the IUPAC name of [5-bromo-3-(ethoxymethyl)-2-nitrophenyl]-(4,6-dimethoxypyrimidin-2-yl)methanol?
The IUPAC name of [5-bromo-3-(ethoxymethyl)-2-nitrophenyl]-(4,6-dimethoxypyrimidin-2-yl)methanol (CID 141342168) is [5-bromo-3-(ethoxymethyl)-2-nitrophenyl]-(4,6-dimethoxypyrimidin-2-yl)methanol.
What is the SMILES notation for [5-bromo-3-(ethoxymethyl)-2-nitrophenyl]-(4,6-dimethoxypyrimidin-2-yl)methanol?
The canonical SMILES for [5-bromo-3-(ethoxymethyl)-2-nitrophenyl]-(4,6-dimethoxypyrimidin-2-yl)methanol is CCOCc1cc(Br)cc(C(O)c2nc(OC)cc(OC)n2)c1[N+](=O)[O-].
What is the InChIKey of [5-bromo-3-(ethoxymethyl)-2-nitrophenyl]-(4,6-dimethoxypyrimidin-2-yl)methanol?
The InChIKey is ZTNXGAVHGQZHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O6/c1-4-26-8-9-5-10(17)6-11(14(9)20(22)23)15(21)16-18-12(24-2)7-13(19-16)25-3/h5-7,15,21H,4,8H2,1-3H3.
What are the key properties of [5-bromo-3-(ethoxymethyl)-2-nitrophenyl]-(4,6-dimethoxypyrimidin-2-yl)methanol?
[5-bromo-3-(ethoxymethyl)-2-nitrophenyl]-(4,6-dimethoxypyrimidin-2-yl)methanol has a molecular weight of 428.24 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-3-(ethoxymethyl)-2-nitrophenyl]-(4,6-dimethoxypyrimidin-2-yl)methanol is sourced from PubChem (CID 141342168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).