4-chloro-5-[2-(3-fluorophenyl)ethyl]-6-methylpyrimidine

C13H12ClFN2 — CID 87167603

IUPAC4-chloro-5-[2-(3-fluorophenyl)ethyl]-6-methylpyrimidine
SMILESCc1ncnc(Cl)c1CCc1cccc(F)c1
InChIInChI=1S/C13H12ClFN2/c1-9-12(13(14)17-8-16-9)6-5-10-3-2-4-11(15)7-10/h2-4,7-8H,5-6H2,1H3
InChIKeyZFVDUHFCXCRQTJ-UHFFFAOYSA-N
MW250.70 g/mol
LogP3.36
Rot. Bonds3

About 4-chloro-5-[2-(3-fluorophenyl)ethyl]-6-methylpyrimidine

4-chloro-5-[2-(3-fluorophenyl)ethyl]-6-methylpyrimidine (PubChem CID 87167603) has the molecular formula C13H12ClFN2 and a molecular weight of 250.70 g/mol. Its IUPAC name is 4-chloro-5-[2-(3-fluorophenyl)ethyl]-6-methylpyrimidine.

Molecular Properties

Compound Name4-chloro-5-[2-(3-fluorophenyl)ethyl]-6-methylpyrimidine
PubChem CID87167603
Molecular FormulaC13H12ClFN2
Molecular Weight250.70 g/mol
Exact Mass250.07
IUPAC Name4-chloro-5-[2-(3-fluorophenyl)ethyl]-6-methylpyrimidine
SMILESCc1ncnc(Cl)c1CCc1cccc(F)c1
InChIInChI=1S/C13H12ClFN2/c1-9-12(13(14)17-8-16-9)6-5-10-3-2-4-11(15)7-10/h2-4,7-8H,5-6H2,1H3
InChIKeyZFVDUHFCXCRQTJ-UHFFFAOYSA-N
XLogP3.36
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.70
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[2-(3-fluorophenyl)ethyl]-6-methylpyrimidine?
The IUPAC name of 4-chloro-5-[2-(3-fluorophenyl)ethyl]-6-methylpyrimidine (CID 87167603) is 4-chloro-5-[2-(3-fluorophenyl)ethyl]-6-methylpyrimidine.
What is the SMILES notation for 4-chloro-5-[2-(3-fluorophenyl)ethyl]-6-methylpyrimidine?
The canonical SMILES for 4-chloro-5-[2-(3-fluorophenyl)ethyl]-6-methylpyrimidine is Cc1ncnc(Cl)c1CCc1cccc(F)c1.
What is the InChIKey of 4-chloro-5-[2-(3-fluorophenyl)ethyl]-6-methylpyrimidine?
The InChIKey is ZFVDUHFCXCRQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2/c1-9-12(13(14)17-8-16-9)6-5-10-3-2-4-11(15)7-10/h2-4,7-8H,5-6H2,1H3.
What are the key properties of 4-chloro-5-[2-(3-fluorophenyl)ethyl]-6-methylpyrimidine?
4-chloro-5-[2-(3-fluorophenyl)ethyl]-6-methylpyrimidine has a molecular weight of 250.70 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[2-(3-fluorophenyl)ethyl]-6-methylpyrimidine is sourced from PubChem (CID 87167603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).