5-chloro-4-(chloromethyl)-2,6-diethoxypyrimidine

C9H12Cl2N2O2 — CID 23324629

IUPAC5-chloro-4-(chloromethyl)-2,6-diethoxypyrimidine
SMILESCCOc1nc(CCl)c(Cl)c(OCC)n1
InChIInChI=1S/C9H12Cl2N2O2/c1-3-14-8-7(11)6(5-10)12-9(13-8)15-4-2/h3-5H2,1-2H3
InChIKeyOPJLIQYYEDLZMS-UHFFFAOYSA-N
MW251.11 g/mol
LogP2.67
Rot. Bonds5

About 5-chloro-4-(chloromethyl)-2,6-diethoxypyrimidine

5-chloro-4-(chloromethyl)-2,6-diethoxypyrimidine (PubChem CID 23324629) has the molecular formula C9H12Cl2N2O2 and a molecular weight of 251.11 g/mol. Its IUPAC name is 5-chloro-4-(chloromethyl)-2,6-diethoxypyrimidine.

Molecular Properties

Compound Name5-chloro-4-(chloromethyl)-2,6-diethoxypyrimidine
PubChem CID23324629
Molecular FormulaC9H12Cl2N2O2
Molecular Weight251.11 g/mol
Exact Mass250.03
IUPAC Name5-chloro-4-(chloromethyl)-2,6-diethoxypyrimidine
SMILESCCOc1nc(CCl)c(Cl)c(OCC)n1
InChIInChI=1S/C9H12Cl2N2O2/c1-3-14-8-7(11)6(5-10)12-9(13-8)15-4-2/h3-5H2,1-2H3
InChIKeyOPJLIQYYEDLZMS-UHFFFAOYSA-N
XLogP2.67
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.11
LogP ≤ 52.67
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-chloro-4-(chloromethyl)-2,6-diethoxypyrimidine?
The IUPAC name of 5-chloro-4-(chloromethyl)-2,6-diethoxypyrimidine (CID 23324629) is 5-chloro-4-(chloromethyl)-2,6-diethoxypyrimidine.
What is the SMILES notation for 5-chloro-4-(chloromethyl)-2,6-diethoxypyrimidine?
The canonical SMILES for 5-chloro-4-(chloromethyl)-2,6-diethoxypyrimidine is CCOc1nc(CCl)c(Cl)c(OCC)n1.
What is the InChIKey of 5-chloro-4-(chloromethyl)-2,6-diethoxypyrimidine?
The InChIKey is OPJLIQYYEDLZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl2N2O2/c1-3-14-8-7(11)6(5-10)12-9(13-8)15-4-2/h3-5H2,1-2H3.
What are the key properties of 5-chloro-4-(chloromethyl)-2,6-diethoxypyrimidine?
5-chloro-4-(chloromethyl)-2,6-diethoxypyrimidine has a molecular weight of 251.11 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(chloromethyl)-2,6-diethoxypyrimidine is sourced from PubChem (CID 23324629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).