5-tert-butyl-4-methoxypyrimidine

C9H14N2O — CID 58432984

IUPAC5-tert-butyl-4-methoxypyrimidine
SMILESCOc1ncncc1C(C)(C)C
InChIInChI=1S/C9H14N2O/c1-9(2,3)7-5-10-6-11-8(7)12-4/h5-6H,1-4H3
InChIKeyKZDMPYRFRRSSFY-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.78
Rot. Bonds1

About 5-tert-butyl-4-methoxypyrimidine

5-tert-butyl-4-methoxypyrimidine (PubChem CID 58432984) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 5-tert-butyl-4-methoxypyrimidine.

Molecular Properties

Compound Name5-tert-butyl-4-methoxypyrimidine
PubChem CID58432984
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name5-tert-butyl-4-methoxypyrimidine
SMILESCOc1ncncc1C(C)(C)C
InChIInChI=1S/C9H14N2O/c1-9(2,3)7-5-10-6-11-8(7)12-4/h5-6H,1-4H3
InChIKeyKZDMPYRFRRSSFY-UHFFFAOYSA-N
XLogP1.78
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-methoxypyrimidine?
The IUPAC name of 5-tert-butyl-4-methoxypyrimidine (CID 58432984) is 5-tert-butyl-4-methoxypyrimidine.
What is the SMILES notation for 5-tert-butyl-4-methoxypyrimidine?
The canonical SMILES for 5-tert-butyl-4-methoxypyrimidine is COc1ncncc1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-4-methoxypyrimidine?
The InChIKey is KZDMPYRFRRSSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-9(2,3)7-5-10-6-11-8(7)12-4/h5-6H,1-4H3.
What are the key properties of 5-tert-butyl-4-methoxypyrimidine?
5-tert-butyl-4-methoxypyrimidine has a molecular weight of 166.22 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-methoxypyrimidine is sourced from PubChem (CID 58432984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).