2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;methane

C27H48N6 — CID 158160172

IUPAC2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;methane
SMILESC.C.C.CC(C)(C)c1ccncn1.CC(C)(C)c1cncnc1.CC(C)(C)c1ncccn1
InChIInChI=1S/3C8H12N2.3CH4/c1-8(2,3)7-4-9-6-10-5-7;1-8(2,3)7-4-5-9-6-10-7;1-8(2,3)7-9-5-4-6-10-7;;;/h3*4-6H,1-3H3;3*1H4
InChIKeyFWEAWXVTAXXILF-UHFFFAOYSA-N
MW456.72 g/mol
LogP7.23
Rot. Bonds

About 2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;methane

2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;methane (PubChem CID 158160172) has the molecular formula C27H48N6 and a molecular weight of 456.72 g/mol. Its IUPAC name is 2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;methane.

Molecular Properties

Compound Name2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;methane
PubChem CID158160172
Molecular FormulaC27H48N6
Molecular Weight456.72 g/mol
Exact Mass456.39
IUPAC Name2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;methane
SMILESC.C.C.CC(C)(C)c1ccncn1.CC(C)(C)c1cncnc1.CC(C)(C)c1ncccn1
InChIInChI=1S/3C8H12N2.3CH4/c1-8(2,3)7-4-9-6-10-5-7;1-8(2,3)7-4-5-9-6-10-7;1-8(2,3)7-9-5-4-6-10-7;;;/h3*4-6H,1-3H3;3*1H4
InChIKeyFWEAWXVTAXXILF-UHFFFAOYSA-N
XLogP7.23
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.72
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;methane?
The IUPAC name of 2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;methane (CID 158160172) is 2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;methane.
What is the SMILES notation for 2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;methane?
The canonical SMILES for 2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;methane is C.C.C.CC(C)(C)c1ccncn1.CC(C)(C)c1cncnc1.CC(C)(C)c1ncccn1.
What is the InChIKey of 2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;methane?
The InChIKey is FWEAWXVTAXXILF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C8H12N2.3CH4/c1-8(2,3)7-4-9-6-10-5-7;1-8(2,3)7-4-5-9-6-10-7;1-8(2,3)7-9-5-4-6-10-7;;;/h3*4-6H,1-3H3;3*1H4.
What are the key properties of 2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;methane?
2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;methane has a molecular weight of 456.72 g/mol, XLogP of 7.23, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;methane is sourced from PubChem (CID 158160172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).