2-[2-(4,6-dimethylpyrimidin-5-yl)-4-nitrophenoxy]ethanol

C14H15N3O4 — CID 163276963

IUPAC2-[2-(4,6-dimethylpyrimidin-5-yl)-4-nitrophenoxy]ethanol
SMILESCc1ncnc(C)c1-c1cc([N+](=O)[O-])ccc1OCCO
InChIInChI=1S/C14H15N3O4/c1-9-14(10(2)16-8-15-9)12-7-11(17(19)20)3-4-13(12)21-6-5-18/h3-4,7-8,18H,5-6H2,1-2H3
InChIKeyDVFGREGTALKOLM-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.04
Rot. Bonds5

About 2-[2-(4,6-dimethylpyrimidin-5-yl)-4-nitrophenoxy]ethanol

2-[2-(4,6-dimethylpyrimidin-5-yl)-4-nitrophenoxy]ethanol (PubChem CID 163276963) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 2-[2-(4,6-dimethylpyrimidin-5-yl)-4-nitrophenoxy]ethanol.

Molecular Properties

Compound Name2-[2-(4,6-dimethylpyrimidin-5-yl)-4-nitrophenoxy]ethanol
PubChem CID163276963
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name2-[2-(4,6-dimethylpyrimidin-5-yl)-4-nitrophenoxy]ethanol
SMILESCc1ncnc(C)c1-c1cc([N+](=O)[O-])ccc1OCCO
InChIInChI=1S/C14H15N3O4/c1-9-14(10(2)16-8-15-9)12-7-11(17(19)20)3-4-13(12)21-6-5-18/h3-4,7-8,18H,5-6H2,1-2H3
InChIKeyDVFGREGTALKOLM-UHFFFAOYSA-N
XLogP2.04
TPSA98.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-nitrophenoxy]ethanol
CID 163277239
2-[2-(2-hydroxyethoxy)-4-nitrophenoxy]ethanol
CID 593462
1-hexoxy-2-(2-hexoxy-5-nitrophenyl)-4-nitrobenzene
CID 86624358
2-[2-[ethyl(hydroxy)amino]-5-nitrophenoxy]ethanol
CID 91369281
3-(2-hydroxyethoxy)-2-methyl-5-nitrophenol
CID 19940167
2-[2-(2-hydroxyethoxy)-4-[(E)-2-(4-nitrophenyl)ethenyl]phenoxy]ethanol
CID 101005092
[2-(2-fluoroethoxy)-5-nitrophenyl]methanol
CID 80695743
(1R)-1-[2-(2-fluoroethoxy)-5-nitrophenyl]ethanol
CID 104890135
dimethyl 2,6-dimethyl-4-[5-nitro-2-[4-(3-phenoxypropylamino)butoxy]phenyl]pyridine-3,5-dicarboxylate
CID 14580326
1-(2-bromoethoxy)-2-methyl-4-nitrobenzene
CID 102536841
[2-(4-methoxyphenyl)-4-nitrophenyl] hydrogen carbonate
CID 22133672
(4-nitro-2-phenylphenyl) hydrogen carbonate
CID 53438460

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,6-dimethylpyrimidin-5-yl)-4-nitrophenoxy]ethanol?
The IUPAC name of 2-[2-(4,6-dimethylpyrimidin-5-yl)-4-nitrophenoxy]ethanol (CID 163276963) is 2-[2-(4,6-dimethylpyrimidin-5-yl)-4-nitrophenoxy]ethanol.
What is the SMILES notation for 2-[2-(4,6-dimethylpyrimidin-5-yl)-4-nitrophenoxy]ethanol?
The canonical SMILES for 2-[2-(4,6-dimethylpyrimidin-5-yl)-4-nitrophenoxy]ethanol is Cc1ncnc(C)c1-c1cc([N+](=O)[O-])ccc1OCCO.
What is the InChIKey of 2-[2-(4,6-dimethylpyrimidin-5-yl)-4-nitrophenoxy]ethanol?
The InChIKey is DVFGREGTALKOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-9-14(10(2)16-8-15-9)12-7-11(17(19)20)3-4-13(12)21-6-5-18/h3-4,7-8,18H,5-6H2,1-2H3.
What are the key properties of 2-[2-(4,6-dimethylpyrimidin-5-yl)-4-nitrophenoxy]ethanol?
2-[2-(4,6-dimethylpyrimidin-5-yl)-4-nitrophenoxy]ethanol has a molecular weight of 289.29 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,6-dimethylpyrimidin-5-yl)-4-nitrophenoxy]ethanol is sourced from PubChem (CID 163276963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).