5-bromo-4-(dibromomethyl)-2,6-dimethoxypyrimidine

C7H7Br3N2O2 — CID 16732576

IUPAC5-bromo-4-(dibromomethyl)-2,6-dimethoxypyrimidine
SMILESCOc1nc(OC)c(Br)c(C(Br)Br)n1
InChIInChI=1S/C7H7Br3N2O2/c1-13-6-3(8)4(5(9)10)11-7(12-6)14-2/h5H,1-2H3
InChIKeyGTDOAVHHZXKUDK-UHFFFAOYSA-N
MW390.86 g/mol
LogP3.04
Rot. Bonds3

About 5-bromo-4-(dibromomethyl)-2,6-dimethoxypyrimidine

5-bromo-4-(dibromomethyl)-2,6-dimethoxypyrimidine (PubChem CID 16732576) has the molecular formula C7H7Br3N2O2 and a molecular weight of 390.86 g/mol. Its IUPAC name is 5-bromo-4-(dibromomethyl)-2,6-dimethoxypyrimidine.

Molecular Properties

Compound Name5-bromo-4-(dibromomethyl)-2,6-dimethoxypyrimidine
PubChem CID16732576
Molecular FormulaC7H7Br3N2O2
Molecular Weight390.86 g/mol
Exact Mass387.81
IUPAC Name5-bromo-4-(dibromomethyl)-2,6-dimethoxypyrimidine
SMILESCOc1nc(OC)c(Br)c(C(Br)Br)n1
InChIInChI=1S/C7H7Br3N2O2/c1-13-6-3(8)4(5(9)10)11-7(12-6)14-2/h5H,1-2H3
InChIKeyGTDOAVHHZXKUDK-UHFFFAOYSA-N
XLogP3.04
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.86
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(dibromomethyl)-2,6-dimethoxypyrimidine?
The IUPAC name of 5-bromo-4-(dibromomethyl)-2,6-dimethoxypyrimidine (CID 16732576) is 5-bromo-4-(dibromomethyl)-2,6-dimethoxypyrimidine.
What is the SMILES notation for 5-bromo-4-(dibromomethyl)-2,6-dimethoxypyrimidine?
The canonical SMILES for 5-bromo-4-(dibromomethyl)-2,6-dimethoxypyrimidine is COc1nc(OC)c(Br)c(C(Br)Br)n1.
What is the InChIKey of 5-bromo-4-(dibromomethyl)-2,6-dimethoxypyrimidine?
The InChIKey is GTDOAVHHZXKUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Br3N2O2/c1-13-6-3(8)4(5(9)10)11-7(12-6)14-2/h5H,1-2H3.
What are the key properties of 5-bromo-4-(dibromomethyl)-2,6-dimethoxypyrimidine?
5-bromo-4-(dibromomethyl)-2,6-dimethoxypyrimidine has a molecular weight of 390.86 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(dibromomethyl)-2,6-dimethoxypyrimidine is sourced from PubChem (CID 16732576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).