2-[[4-(bromomethyl)-2-methoxy-5-nitrophenoxy]methyl]pyrimidine

C13H12BrN3O4 — CID 62699573

IUPAC2-[[4-(bromomethyl)-2-methoxy-5-nitrophenoxy]methyl]pyrimidine
SMILESCOc1cc(CBr)c([N+](=O)[O-])cc1OCc1ncccn1
InChIInChI=1S/C13H12BrN3O4/c1-20-11-5-9(7-14)10(17(18)19)6-12(11)21-8-13-15-3-2-4-16-13/h2-6H,7-8H2,1H3
InChIKeyPHEQGOHYZDNGNG-UHFFFAOYSA-N
MW354.16 g/mol
LogP2.87
Rot. Bonds6

About 2-[[4-(bromomethyl)-2-methoxy-5-nitrophenoxy]methyl]pyrimidine

2-[[4-(bromomethyl)-2-methoxy-5-nitrophenoxy]methyl]pyrimidine (PubChem CID 62699573) has the molecular formula C13H12BrN3O4 and a molecular weight of 354.16 g/mol. Its IUPAC name is 2-[[4-(bromomethyl)-2-methoxy-5-nitrophenoxy]methyl]pyrimidine.

Molecular Properties

Compound Name2-[[4-(bromomethyl)-2-methoxy-5-nitrophenoxy]methyl]pyrimidine
PubChem CID62699573
Molecular FormulaC13H12BrN3O4
Molecular Weight354.16 g/mol
Exact Mass353.00
IUPAC Name2-[[4-(bromomethyl)-2-methoxy-5-nitrophenoxy]methyl]pyrimidine
SMILESCOc1cc(CBr)c([N+](=O)[O-])cc1OCc1ncccn1
InChIInChI=1S/C13H12BrN3O4/c1-20-11-5-9(7-14)10(17(18)19)6-12(11)21-8-13-15-3-2-4-16-13/h2-6H,7-8H2,1H3
InChIKeyPHEQGOHYZDNGNG-UHFFFAOYSA-N
XLogP2.87
TPSA87.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.16
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(bromomethyl)-2-methoxy-5-nitrophenoxy]methyl]thiophene
CID 43311798
1-(bromomethyl)-5-methoxy-4-(2-methylpropoxy)-2-nitrobenzene
CID 43311784
1-(bromomethyl)-5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxymethoxy)benzene
CID 106705226
2-(5-ethoxy-4-methoxy-2-nitrophenyl)ethanamine
CID 112720413
2-[5-(bromomethyl)-4-methoxy-2-nitrophenyl]acetic acid
CID 171011245
(4-ethoxy-5-methoxy-2-nitrophenyl)methanol
CID 43311689
5-(bromomethyl)-2-methoxy-4-nitrobenzoic acid
CID 171011243
(4,5-dimethoxy-2-nitrophenyl)methyl-trimethylsilane
CID 14108631
1,5-bis(bromomethyl)-2,4-dinitrobenzene
CID 3532624
1-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methyl]-4-pyridin-2-ylpiperazine
CID 91246630
[5-methoxy-4-[(1-methylimidazol-2-yl)methoxy]-2-nitrophenyl]methanol
CID 43311683
1-methoxy-5-(methoxymethyl)-2-(4-methylpentoxy)-4-nitrobenzene
CID 156841575

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(bromomethyl)-2-methoxy-5-nitrophenoxy]methyl]pyrimidine?
The IUPAC name of 2-[[4-(bromomethyl)-2-methoxy-5-nitrophenoxy]methyl]pyrimidine (CID 62699573) is 2-[[4-(bromomethyl)-2-methoxy-5-nitrophenoxy]methyl]pyrimidine.
What is the SMILES notation for 2-[[4-(bromomethyl)-2-methoxy-5-nitrophenoxy]methyl]pyrimidine?
The canonical SMILES for 2-[[4-(bromomethyl)-2-methoxy-5-nitrophenoxy]methyl]pyrimidine is COc1cc(CBr)c([N+](=O)[O-])cc1OCc1ncccn1.
What is the InChIKey of 2-[[4-(bromomethyl)-2-methoxy-5-nitrophenoxy]methyl]pyrimidine?
The InChIKey is PHEQGOHYZDNGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O4/c1-20-11-5-9(7-14)10(17(18)19)6-12(11)21-8-13-15-3-2-4-16-13/h2-6H,7-8H2,1H3.
What are the key properties of 2-[[4-(bromomethyl)-2-methoxy-5-nitrophenoxy]methyl]pyrimidine?
2-[[4-(bromomethyl)-2-methoxy-5-nitrophenoxy]methyl]pyrimidine has a molecular weight of 354.16 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(bromomethyl)-2-methoxy-5-nitrophenoxy]methyl]pyrimidine is sourced from PubChem (CID 62699573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).