4-tert-butyl-5-fluoro-6-methylpyrimidine

C9H13FN2 — CID 91170661

IUPAC4-tert-butyl-5-fluoro-6-methylpyrimidine
SMILESCc1ncnc(C(C)(C)C)c1F
InChIInChI=1S/C9H13FN2/c1-6-7(10)8(9(2,3)4)12-5-11-6/h5H,1-4H3
InChIKeyHRWXWWCKWNCEDR-UHFFFAOYSA-N
MW168.21 g/mol
LogP2.22
Rot. Bonds

About 4-tert-butyl-5-fluoro-6-methylpyrimidine

4-tert-butyl-5-fluoro-6-methylpyrimidine (PubChem CID 91170661) has the molecular formula C9H13FN2 and a molecular weight of 168.21 g/mol. Its IUPAC name is 4-tert-butyl-5-fluoro-6-methylpyrimidine.

Molecular Properties

Compound Name4-tert-butyl-5-fluoro-6-methylpyrimidine
PubChem CID91170661
Molecular FormulaC9H13FN2
Molecular Weight168.21 g/mol
Exact Mass168.11
IUPAC Name4-tert-butyl-5-fluoro-6-methylpyrimidine
SMILESCc1ncnc(C(C)(C)C)c1F
InChIInChI=1S/C9H13FN2/c1-6-7(10)8(9(2,3)4)12-5-11-6/h5H,1-4H3
InChIKeyHRWXWWCKWNCEDR-UHFFFAOYSA-N
XLogP2.22
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.21
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-fluoro-6-methylpyrimidine?
The IUPAC name of 4-tert-butyl-5-fluoro-6-methylpyrimidine (CID 91170661) is 4-tert-butyl-5-fluoro-6-methylpyrimidine.
What is the SMILES notation for 4-tert-butyl-5-fluoro-6-methylpyrimidine?
The canonical SMILES for 4-tert-butyl-5-fluoro-6-methylpyrimidine is Cc1ncnc(C(C)(C)C)c1F.
What is the InChIKey of 4-tert-butyl-5-fluoro-6-methylpyrimidine?
The InChIKey is HRWXWWCKWNCEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN2/c1-6-7(10)8(9(2,3)4)12-5-11-6/h5H,1-4H3.
What are the key properties of 4-tert-butyl-5-fluoro-6-methylpyrimidine?
4-tert-butyl-5-fluoro-6-methylpyrimidine has a molecular weight of 168.21 g/mol, XLogP of 2.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-fluoro-6-methylpyrimidine is sourced from PubChem (CID 91170661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).