4,6-dichloro-2-(1-chloroethyl)-5-propylpyrimidine

C9H11Cl3N2 — CID 80664816

IUPAC4,6-dichloro-2-(1-chloroethyl)-5-propylpyrimidine
SMILESCCCc1c(Cl)nc(C(C)Cl)nc1Cl
InChIInChI=1S/C9H11Cl3N2/c1-3-4-6-7(11)13-9(5(2)10)14-8(6)12/h5H,3-4H2,1-2H3
InChIKeyGSWAHDVBHGYIJE-UHFFFAOYSA-N
MW253.56 g/mol
LogP4.04
Rot. Bonds3

About 4,6-dichloro-2-(1-chloroethyl)-5-propylpyrimidine

4,6-dichloro-2-(1-chloroethyl)-5-propylpyrimidine (PubChem CID 80664816) has the molecular formula C9H11Cl3N2 and a molecular weight of 253.56 g/mol. Its IUPAC name is 4,6-dichloro-2-(1-chloroethyl)-5-propylpyrimidine.

Molecular Properties

Compound Name4,6-dichloro-2-(1-chloroethyl)-5-propylpyrimidine
PubChem CID80664816
Molecular FormulaC9H11Cl3N2
Molecular Weight253.56 g/mol
Exact Mass252.00
IUPAC Name4,6-dichloro-2-(1-chloroethyl)-5-propylpyrimidine
SMILESCCCc1c(Cl)nc(C(C)Cl)nc1Cl
InChIInChI=1S/C9H11Cl3N2/c1-3-4-6-7(11)13-9(5(2)10)14-8(6)12/h5H,3-4H2,1-2H3
InChIKeyGSWAHDVBHGYIJE-UHFFFAOYSA-N
XLogP4.04
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.56
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4,6-dichloro-2-(1-chloroethyl)-5-propylpyrimidine?
The IUPAC name of 4,6-dichloro-2-(1-chloroethyl)-5-propylpyrimidine (CID 80664816) is 4,6-dichloro-2-(1-chloroethyl)-5-propylpyrimidine.
What is the SMILES notation for 4,6-dichloro-2-(1-chloroethyl)-5-propylpyrimidine?
The canonical SMILES for 4,6-dichloro-2-(1-chloroethyl)-5-propylpyrimidine is CCCc1c(Cl)nc(C(C)Cl)nc1Cl.
What is the InChIKey of 4,6-dichloro-2-(1-chloroethyl)-5-propylpyrimidine?
The InChIKey is GSWAHDVBHGYIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl3N2/c1-3-4-6-7(11)13-9(5(2)10)14-8(6)12/h5H,3-4H2,1-2H3.
What are the key properties of 4,6-dichloro-2-(1-chloroethyl)-5-propylpyrimidine?
4,6-dichloro-2-(1-chloroethyl)-5-propylpyrimidine has a molecular weight of 253.56 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-2-(1-chloroethyl)-5-propylpyrimidine is sourced from PubChem (CID 80664816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).