3,4-dimethylpyridine;bis(4,5-dimethylpyrimidine);ethane

C25H43N5 — CID 158803721

IUPAC3,4-dimethylpyridine;bis(4,5-dimethylpyrimidine);ethane
SMILESCC.CC.CC.Cc1ccncc1C.Cc1cncnc1C.Cc1cncnc1C
InChIInChI=1S/C7H9N.2C6H8N2.3C2H6/c1-6-3-4-8-5-7(6)2;2*1-5-3-7-4-8-6(5)2;3*1-2/h3-5H,1-2H3;2*3-4H,1-2H3;3*1-2H3
InChIKeyITURHCVEXKMCCV-UHFFFAOYSA-N
MW413.65 g/mol
LogP6.96
Rot. Bonds

About 3,4-dimethylpyridine;bis(4,5-dimethylpyrimidine);ethane

3,4-dimethylpyridine;bis(4,5-dimethylpyrimidine);ethane (PubChem CID 158803721) has the molecular formula C25H43N5 and a molecular weight of 413.65 g/mol. Its IUPAC name is 3,4-dimethylpyridine;bis(4,5-dimethylpyrimidine);ethane.

Molecular Properties

Compound Name3,4-dimethylpyridine;bis(4,5-dimethylpyrimidine);ethane
PubChem CID158803721
Molecular FormulaC25H43N5
Molecular Weight413.65 g/mol
Exact Mass413.35
IUPAC Name3,4-dimethylpyridine;bis(4,5-dimethylpyrimidine);ethane
SMILESCC.CC.CC.Cc1ccncc1C.Cc1cncnc1C.Cc1cncnc1C
InChIInChI=1S/C7H9N.2C6H8N2.3C2H6/c1-6-3-4-8-5-7(6)2;2*1-5-3-7-4-8-6(5)2;3*1-2/h3-5H,1-2H3;2*3-4H,1-2H3;3*1-2H3
InChIKeyITURHCVEXKMCCV-UHFFFAOYSA-N
XLogP6.96
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.65
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4,5-dimethylpyrimidine;hydrochloride
CID 126810746
2,3-dimethylpyrazine;4,5-dimethylpyridazine;bis(2,3-dimethylpyridine);bis(3,4-dimethylpyridine);bis(4,5-dimethylpyrimidine);methane
CID 158000853
3,4-dimethylpyridine;1,2-xylene
CID 158871716
2,3-dimethylpyrazine;bis(3,4-dimethylpyridazine);4,5-dimethylpyridazine;bis(4,5-dimethylpyrimidine);ethane;bis(3,5,6-trimethyl-1,2,4-triazine)
CID 159055777
4-(4-methyl-3-pyridinyl)pyrimidin-5-amine
CID 82405861
2-(difluoromethyl)-5-methyl-4-propan-2-ylpyridine;3,4-dimethylpyridine;ethane
CID 177234954
3-bromo-4-methylpyridine;ethane
CID 143472846
3-methoxysulfanyl-4-methylpyridine
CID 142082801
5-methylpyrido[2,3-d]pyrimidine
CID 58077929
4-methyl-3-methylsulfanylpyridine
CID 21345785
1,2-dimethylcyclopenta-1,3-diene;2,3-dimethylpyrazine;3,4-dimethylpyridazine;bis(2,3-dimethylpyridine);bis(3,4-dimethylpyridine);4,5-dimethylpyrimidine;2,3-dimethyl-1H-pyrrole;bis(4,5-dimethyl-3H-pyrrole);1,2-xylene
CID 158785175
2,3-dimethylcyclohexa-2,5-dien-1-one;2,3-dimethylpyrazine;bis(2,3-dimethylpyridine);3,4-dimethylpyridine;5,6-dimethyl-1H-pyridin-2-one;4,5-dimethylpyrimidine;5,6-dimethyl-1H-pyrimidin-2-one
CID 159992863

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylpyridine;bis(4,5-dimethylpyrimidine);ethane?
The IUPAC name of 3,4-dimethylpyridine;bis(4,5-dimethylpyrimidine);ethane (CID 158803721) is 3,4-dimethylpyridine;bis(4,5-dimethylpyrimidine);ethane.
What is the SMILES notation for 3,4-dimethylpyridine;bis(4,5-dimethylpyrimidine);ethane?
The canonical SMILES for 3,4-dimethylpyridine;bis(4,5-dimethylpyrimidine);ethane is CC.CC.CC.Cc1ccncc1C.Cc1cncnc1C.Cc1cncnc1C.
What is the InChIKey of 3,4-dimethylpyridine;bis(4,5-dimethylpyrimidine);ethane?
The InChIKey is ITURHCVEXKMCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N.2C6H8N2.3C2H6/c1-6-3-4-8-5-7(6)2;2*1-5-3-7-4-8-6(5)2;3*1-2/h3-5H,1-2H3;2*3-4H,1-2H3;3*1-2H3.
What are the key properties of 3,4-dimethylpyridine;bis(4,5-dimethylpyrimidine);ethane?
3,4-dimethylpyridine;bis(4,5-dimethylpyrimidine);ethane has a molecular weight of 413.65 g/mol, XLogP of 6.96, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylpyridine;bis(4,5-dimethylpyrimidine);ethane is sourced from PubChem (CID 158803721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).