bis(2-tert-butyl-4,6-dimethylpyrimidine);bis(1-(2-tert-butyl-4-pyridinyl)ethanone);methane

C43H66N6O2 — CID 157104938

IUPACbis(2-tert-butyl-4,6-dimethylpyrimidine);bis(1-(2-tert-butyl-4-pyridinyl)ethanone);methane
SMILESC.CC(=O)c1ccnc(C(C)(C)C)c1.CC(=O)c1ccnc(C(C)(C)C)c1.Cc1cc(C)nc(C(C)(C)C)n1.Cc1cc(C)nc(C(C)(C)C)n1
InChIInChI=1S/2C11H15NO.2C10H16N2.CH4/c2*1-8(13)9-5-6-12-10(7-9)11(2,3)4;2*1-7-6-8(2)12-9(11-7)10(3,4)5;/h2*5-7H,1-4H3;2*6H,1-5H3;1H4
InChIKeyAGEQFLBBDVHQQL-UHFFFAOYSA-N
MW699.04 g/mol
LogP10.58
Rot. Bonds2

About bis(2-tert-butyl-4,6-dimethylpyrimidine);bis(1-(2-tert-butyl-4-pyridinyl)ethanone);methane

bis(2-tert-butyl-4,6-dimethylpyrimidine);bis(1-(2-tert-butyl-4-pyridinyl)ethanone);methane (PubChem CID 157104938) has the molecular formula C43H66N6O2 and a molecular weight of 699.04 g/mol. Its IUPAC name is bis(2-tert-butyl-4,6-dimethylpyrimidine);bis(1-(2-tert-butyl-4-pyridinyl)ethanone);methane.

Molecular Properties

Compound Namebis(2-tert-butyl-4,6-dimethylpyrimidine);bis(1-(2-tert-butyl-4-pyridinyl)ethanone);methane
PubChem CID157104938
Molecular FormulaC43H66N6O2
Molecular Weight699.04 g/mol
Exact Mass698.52
IUPAC Namebis(2-tert-butyl-4,6-dimethylpyrimidine);bis(1-(2-tert-butyl-4-pyridinyl)ethanone);methane
SMILESC.CC(=O)c1ccnc(C(C)(C)C)c1.CC(=O)c1ccnc(C(C)(C)C)c1.Cc1cc(C)nc(C(C)(C)C)n1.Cc1cc(C)nc(C(C)(C)C)n1
InChIInChI=1S/2C11H15NO.2C10H16N2.CH4/c2*1-8(13)9-5-6-12-10(7-9)11(2,3)4;2*1-7-6-8(2)12-9(11-7)10(3,4)5;/h2*5-7H,1-4H3;2*6H,1-5H3;1H4
InChIKeyAGEQFLBBDVHQQL-UHFFFAOYSA-N
XLogP10.58
TPSA111.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.04
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bis(2-tert-butyl-4,6-dimethylpyrimidine);bis(1-(2-tert-butyl-4-pyridinyl)ethanone);methane?
The IUPAC name of bis(2-tert-butyl-4,6-dimethylpyrimidine);bis(1-(2-tert-butyl-4-pyridinyl)ethanone);methane (CID 157104938) is bis(2-tert-butyl-4,6-dimethylpyrimidine);bis(1-(2-tert-butyl-4-pyridinyl)ethanone);methane.
What is the SMILES notation for bis(2-tert-butyl-4,6-dimethylpyrimidine);bis(1-(2-tert-butyl-4-pyridinyl)ethanone);methane?
The canonical SMILES for bis(2-tert-butyl-4,6-dimethylpyrimidine);bis(1-(2-tert-butyl-4-pyridinyl)ethanone);methane is C.CC(=O)c1ccnc(C(C)(C)C)c1.CC(=O)c1ccnc(C(C)(C)C)c1.Cc1cc(C)nc(C(C)(C)C)n1.Cc1cc(C)nc(C(C)(C)C)n1.
What is the InChIKey of bis(2-tert-butyl-4,6-dimethylpyrimidine);bis(1-(2-tert-butyl-4-pyridinyl)ethanone);methane?
The InChIKey is AGEQFLBBDVHQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H15NO.2C10H16N2.CH4/c2*1-8(13)9-5-6-12-10(7-9)11(2,3)4;2*1-7-6-8(2)12-9(11-7)10(3,4)5;/h2*5-7H,1-4H3;2*6H,1-5H3;1H4.
What are the key properties of bis(2-tert-butyl-4,6-dimethylpyrimidine);bis(1-(2-tert-butyl-4-pyridinyl)ethanone);methane?
bis(2-tert-butyl-4,6-dimethylpyrimidine);bis(1-(2-tert-butyl-4-pyridinyl)ethanone);methane has a molecular weight of 699.04 g/mol, XLogP of 10.58, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-tert-butyl-4,6-dimethylpyrimidine);bis(1-(2-tert-butyl-4-pyridinyl)ethanone);methane is sourced from PubChem (CID 157104938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).