5-bromo-4-(diethoxymethyl)pyrimidine

C9H13BrN2O2 — CID 133060355

IUPAC5-bromo-4-(diethoxymethyl)pyrimidine
SMILESCCOC(OCC)c1ncncc1Br
InChIInChI=1S/C9H13BrN2O2/c1-3-13-9(14-4-2)8-7(10)5-11-6-12-8/h5-6,9H,3-4H2,1-2H3
InChIKeyIPWOXUYXIDFSCZ-UHFFFAOYSA-N
MW261.12 g/mol
LogP2.31
Rot. Bonds5

About 5-bromo-4-(diethoxymethyl)pyrimidine

5-bromo-4-(diethoxymethyl)pyrimidine (PubChem CID 133060355) has the molecular formula C9H13BrN2O2 and a molecular weight of 261.12 g/mol. Its IUPAC name is 5-bromo-4-(diethoxymethyl)pyrimidine.

Molecular Properties

Compound Name5-bromo-4-(diethoxymethyl)pyrimidine
PubChem CID133060355
Molecular FormulaC9H13BrN2O2
Molecular Weight261.12 g/mol
Exact Mass260.02
IUPAC Name5-bromo-4-(diethoxymethyl)pyrimidine
SMILESCCOC(OCC)c1ncncc1Br
InChIInChI=1S/C9H13BrN2O2/c1-3-13-9(14-4-2)8-7(10)5-11-6-12-8/h5-6,9H,3-4H2,1-2H3
InChIKeyIPWOXUYXIDFSCZ-UHFFFAOYSA-N
XLogP2.31
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(diethoxymethyl)pyrimidine?
The IUPAC name of 5-bromo-4-(diethoxymethyl)pyrimidine (CID 133060355) is 5-bromo-4-(diethoxymethyl)pyrimidine.
What is the SMILES notation for 5-bromo-4-(diethoxymethyl)pyrimidine?
The canonical SMILES for 5-bromo-4-(diethoxymethyl)pyrimidine is CCOC(OCC)c1ncncc1Br.
What is the InChIKey of 5-bromo-4-(diethoxymethyl)pyrimidine?
The InChIKey is IPWOXUYXIDFSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2/c1-3-13-9(14-4-2)8-7(10)5-11-6-12-8/h5-6,9H,3-4H2,1-2H3.
What are the key properties of 5-bromo-4-(diethoxymethyl)pyrimidine?
5-bromo-4-(diethoxymethyl)pyrimidine has a molecular weight of 261.12 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(diethoxymethyl)pyrimidine is sourced from PubChem (CID 133060355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).