4-chloro-5-fluoro-2-(imidazol-1-ylmethyl)-6-methylpyrimidine

C9H8ClFN4 — CID 130847276

IUPAC4-chloro-5-fluoro-2-(imidazol-1-ylmethyl)-6-methylpyrimidine
SMILESCc1nc(Cn2ccnc2)nc(Cl)c1F
InChIInChI=1S/C9H8ClFN4/c1-6-8(11)9(10)14-7(13-6)4-15-3-2-12-5-15/h2-3,5H,4H2,1H3
InChIKeyCOFJCPIOCNCBPG-UHFFFAOYSA-N
MW226.64 g/mol
LogP1.82
Rot. Bonds2

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

4-chloro-5-fluoro-2-(imidazol-1-ylmethyl)-6-methylpyrimidine (PubChem CID 130847276) has the molecular formula C9H8ClFN4 and a molecular weight of 226.64 g/mol. Its IUPAC name is 4-chloro-5-fluoro-2-(imidazol-1-ylmethyl)-6-methylpyrimidine.

Molecular Properties

Compound Name4-chloro-5-fluoro-2-(imidazol-1-ylmethyl)-6-methylpyrimidine
PubChem CID130847276
Molecular FormulaC9H8ClFN4
Molecular Weight226.64 g/mol
Exact Mass226.04
IUPAC Name4-chloro-5-fluoro-2-(imidazol-1-ylmethyl)-6-methylpyrimidine
SMILESCc1nc(Cn2ccnc2)nc(Cl)c1F
InChIInChI=1S/C9H8ClFN4/c1-6-8(11)9(10)14-7(13-6)4-15-3-2-12-5-15/h2-3,5H,4H2,1H3
InChIKeyCOFJCPIOCNCBPG-UHFFFAOYSA-N
XLogP1.82
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.64
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-2-(imidazol-1-ylmethyl)-6-methylpyrimidine?
The IUPAC name of 4-chloro-5-fluoro-2-(imidazol-1-ylmethyl)-6-methylpyrimidine (CID 130847276) is 4-chloro-5-fluoro-2-(imidazol-1-ylmethyl)-6-methylpyrimidine.
What is the SMILES notation for 4-chloro-5-fluoro-2-(imidazol-1-ylmethyl)-6-methylpyrimidine?
The canonical SMILES for 4-chloro-5-fluoro-2-(imidazol-1-ylmethyl)-6-methylpyrimidine is Cc1nc(Cn2ccnc2)nc(Cl)c1F.
What is the InChIKey of 4-chloro-5-fluoro-2-(imidazol-1-ylmethyl)-6-methylpyrimidine?
The InChIKey is COFJCPIOCNCBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFN4/c1-6-8(11)9(10)14-7(13-6)4-15-3-2-12-5-15/h2-3,5H,4H2,1H3.
What are the key properties of 4-chloro-5-fluoro-2-(imidazol-1-ylmethyl)-6-methylpyrimidine?
4-chloro-5-fluoro-2-(imidazol-1-ylmethyl)-6-methylpyrimidine has a molecular weight of 226.64 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-fluoro-2-(imidazol-1-ylmethyl)-6-methylpyrimidine is sourced from PubChem (CID 130847276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).