4-chloro-2-(1-chloroethyl)-5-fluoro-6-methylpyrimidine

C7H7Cl2FN2 — CID 80663151

IUPAC4-chloro-2-(1-chloroethyl)-5-fluoro-6-methylpyrimidine
SMILESCc1nc(C(C)Cl)nc(Cl)c1F
InChIInChI=1S/C7H7Cl2FN2/c1-3(8)7-11-4(2)5(10)6(9)12-7/h3H,1-2H3
InChIKeyNJPWERNJTFKMIC-UHFFFAOYSA-N
MW209.05 g/mol
LogP2.88
Rot. Bonds1

About 4-chloro-2-(1-chloroethyl)-5-fluoro-6-methylpyrimidine

4-chloro-2-(1-chloroethyl)-5-fluoro-6-methylpyrimidine (PubChem CID 80663151) has the molecular formula C7H7Cl2FN2 and a molecular weight of 209.05 g/mol. Its IUPAC name is 4-chloro-2-(1-chloroethyl)-5-fluoro-6-methylpyrimidine.

Molecular Properties

Compound Name4-chloro-2-(1-chloroethyl)-5-fluoro-6-methylpyrimidine
PubChem CID80663151
Molecular FormulaC7H7Cl2FN2
Molecular Weight209.05 g/mol
Exact Mass208.00
IUPAC Name4-chloro-2-(1-chloroethyl)-5-fluoro-6-methylpyrimidine
SMILESCc1nc(C(C)Cl)nc(Cl)c1F
InChIInChI=1S/C7H7Cl2FN2/c1-3(8)7-11-4(2)5(10)6(9)12-7/h3H,1-2H3
InChIKeyNJPWERNJTFKMIC-UHFFFAOYSA-N
XLogP2.88
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.05
LogP ≤ 52.88
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-chloro-2-(1-chloroethyl)-5-fluoro-6-methylpyrimidine?
The IUPAC name of 4-chloro-2-(1-chloroethyl)-5-fluoro-6-methylpyrimidine (CID 80663151) is 4-chloro-2-(1-chloroethyl)-5-fluoro-6-methylpyrimidine.
What is the SMILES notation for 4-chloro-2-(1-chloroethyl)-5-fluoro-6-methylpyrimidine?
The canonical SMILES for 4-chloro-2-(1-chloroethyl)-5-fluoro-6-methylpyrimidine is Cc1nc(C(C)Cl)nc(Cl)c1F.
What is the InChIKey of 4-chloro-2-(1-chloroethyl)-5-fluoro-6-methylpyrimidine?
The InChIKey is NJPWERNJTFKMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Cl2FN2/c1-3(8)7-11-4(2)5(10)6(9)12-7/h3H,1-2H3.
What are the key properties of 4-chloro-2-(1-chloroethyl)-5-fluoro-6-methylpyrimidine?
4-chloro-2-(1-chloroethyl)-5-fluoro-6-methylpyrimidine has a molecular weight of 209.05 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(1-chloroethyl)-5-fluoro-6-methylpyrimidine is sourced from PubChem (CID 80663151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).