2-tert-butyl-4-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-5-methylpyrimidine

C19H28N3+ — CID 169300662

IUPAC2-tert-butyl-4-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-5-methylpyrimidine
SMILESCc1cnc(C(C)(C)C)nc1-c1ccc(C(C)(C)C)c[n+]1C
InChIInChI=1S/C19H28N3/c1-13-11-20-17(19(5,6)7)21-16(13)15-10-9-14(12-22(15)8)18(2,3)4/h9-12H,1-8H3/q+1
InChIKeyCRVHFVHONAWMHL-UHFFFAOYSA-N
MW298.45 g/mol
LogP3.87
Rot. Bonds1

About 2-tert-butyl-4-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-5-methylpyrimidine

2-tert-butyl-4-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-5-methylpyrimidine (PubChem CID 169300662) has the molecular formula C19H28N3+ and a molecular weight of 298.45 g/mol. Its IUPAC name is 2-tert-butyl-4-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-5-methylpyrimidine.

Molecular Properties

Compound Name2-tert-butyl-4-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-5-methylpyrimidine
PubChem CID169300662
Molecular FormulaC19H28N3+
Molecular Weight298.45 g/mol
Exact Mass298.23
IUPAC Name2-tert-butyl-4-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-5-methylpyrimidine
SMILESCc1cnc(C(C)(C)C)nc1-c1ccc(C(C)(C)C)c[n+]1C
InChIInChI=1S/C19H28N3/c1-13-11-20-17(19(5,6)7)21-16(13)15-10-9-14(12-22(15)8)18(2,3)4/h9-12H,1-8H3/q+1
InChIKeyCRVHFVHONAWMHL-UHFFFAOYSA-N
XLogP3.87
TPSA29.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-5-methylpyrimidine?
The IUPAC name of 2-tert-butyl-4-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-5-methylpyrimidine (CID 169300662) is 2-tert-butyl-4-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-5-methylpyrimidine.
What is the SMILES notation for 2-tert-butyl-4-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-5-methylpyrimidine?
The canonical SMILES for 2-tert-butyl-4-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-5-methylpyrimidine is Cc1cnc(C(C)(C)C)nc1-c1ccc(C(C)(C)C)c[n+]1C.
What is the InChIKey of 2-tert-butyl-4-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-5-methylpyrimidine?
The InChIKey is CRVHFVHONAWMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N3/c1-13-11-20-17(19(5,6)7)21-16(13)15-10-9-14(12-22(15)8)18(2,3)4/h9-12H,1-8H3/q+1.
What are the key properties of 2-tert-butyl-4-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-5-methylpyrimidine?
2-tert-butyl-4-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-5-methylpyrimidine has a molecular weight of 298.45 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-5-methylpyrimidine is sourced from PubChem (CID 169300662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).