5-bromo-2-(3-chloro-4-nitrophenoxy)-4-methoxypyrimidine

C11H7BrClN3O4 — CID 106999309

IUPAC5-bromo-2-(3-chloro-4-nitrophenoxy)-4-methoxypyrimidine
SMILESCOc1nc(Oc2ccc([N+](=O)[O-])c(Cl)c2)ncc1Br
InChIInChI=1S/C11H7BrClN3O4/c1-19-10-7(12)5-14-11(15-10)20-6-2-3-9(16(17)18)8(13)4-6/h2-5H,1H3
InChIKeyOFXBQRXVYSUBFB-UHFFFAOYSA-N
MW360.55 g/mol
LogP3.60
Rot. Bonds4

About 5-bromo-2-(3-chloro-4-nitrophenoxy)-4-methoxypyrimidine

5-bromo-2-(3-chloro-4-nitrophenoxy)-4-methoxypyrimidine (PubChem CID 106999309) has the molecular formula C11H7BrClN3O4 and a molecular weight of 360.55 g/mol. Its IUPAC name is 5-bromo-2-(3-chloro-4-nitrophenoxy)-4-methoxypyrimidine.

Molecular Properties

Compound Name5-bromo-2-(3-chloro-4-nitrophenoxy)-4-methoxypyrimidine
PubChem CID106999309
Molecular FormulaC11H7BrClN3O4
Molecular Weight360.55 g/mol
Exact Mass358.93
IUPAC Name5-bromo-2-(3-chloro-4-nitrophenoxy)-4-methoxypyrimidine
SMILESCOc1nc(Oc2ccc([N+](=O)[O-])c(Cl)c2)ncc1Br
InChIInChI=1S/C11H7BrClN3O4/c1-19-10-7(12)5-14-11(15-10)20-6-2-3-9(16(17)18)8(13)4-6/h2-5H,1H3
InChIKeyOFXBQRXVYSUBFB-UHFFFAOYSA-N
XLogP3.60
TPSA87.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.55
LogP ≤ 53.60
H-Bond Donors ≤ 50
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

5-bromo-2-(4,5-dichloro-2-nitrophenoxy)-4-methoxypyrimidine
CID 107501354
2-(3-chloro-4-nitrophenoxy)-4,6-dimethoxy-1,3,5-triazine
CID 4649042
2,4-dichloro-6-(3-chloro-4-nitrophenoxy)-1,3,5-triazine
CID 62857419
2,4-bis(4-methoxyphenoxy)-5-nitropyrimidine
CID 58243049
5-bromo-2-(3,4-difluorophenoxy)-4-methoxypyrimidine
CID 106999263
methyl 6-(3-chloro-4-nitrophenoxy)pyrazine-2-carboxylate
CID 66458482
5-chloro-2-(3-chloro-4-nitrophenoxy)-3-fluoropyridine
CID 79733624
4-bromo-2-(3-chloro-4-nitrophenoxy)-1,3-thiazole
CID 79398869
5-bromo-2-(2-chloro-4-methylphenoxy)-4-methoxypyrimidine
CID 106999317
5-bromo-3-chloro-2-(4-methoxy-2-nitrophenoxy)pyridine
CID 103583671
5-bromo-4-methoxy-2-[4-(trifluoromethyl)phenoxy]pyrimidine
CID 106999154
5-iodo-2-(4-methoxy-3-nitrophenoxy)pyrimidine
CID 103202147

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-chloro-4-nitrophenoxy)-4-methoxypyrimidine?
The IUPAC name of 5-bromo-2-(3-chloro-4-nitrophenoxy)-4-methoxypyrimidine (CID 106999309) is 5-bromo-2-(3-chloro-4-nitrophenoxy)-4-methoxypyrimidine.
What is the SMILES notation for 5-bromo-2-(3-chloro-4-nitrophenoxy)-4-methoxypyrimidine?
The canonical SMILES for 5-bromo-2-(3-chloro-4-nitrophenoxy)-4-methoxypyrimidine is COc1nc(Oc2ccc([N+](=O)[O-])c(Cl)c2)ncc1Br.
What is the InChIKey of 5-bromo-2-(3-chloro-4-nitrophenoxy)-4-methoxypyrimidine?
The InChIKey is OFXBQRXVYSUBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrClN3O4/c1-19-10-7(12)5-14-11(15-10)20-6-2-3-9(16(17)18)8(13)4-6/h2-5H,1H3.
What are the key properties of 5-bromo-2-(3-chloro-4-nitrophenoxy)-4-methoxypyrimidine?
5-bromo-2-(3-chloro-4-nitrophenoxy)-4-methoxypyrimidine has a molecular weight of 360.55 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-chloro-4-nitrophenoxy)-4-methoxypyrimidine is sourced from PubChem (CID 106999309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).