ethane;3-methylpyridine;4-methylpyridine;4-methylpyrimidine

C21H32N4 — CID 145078126

IUPACethane;3-methylpyridine;4-methylpyridine;4-methylpyrimidine
SMILESCC.CC.Cc1cccnc1.Cc1ccncc1.Cc1ccncn1
InChIInChI=1S/2C6H7N.C5H6N2.2C2H6/c1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-5-2-3-6-4-7-5;2*1-2/h2*2-5H,1H3;2-4H,1H3;2*1-2H3
InChIKeyKFFAQGHZAYTRTC-UHFFFAOYSA-N
MW340.52 g/mol
LogP5.62
Rot. Bonds

About ethane;3-methylpyridine;4-methylpyridine;4-methylpyrimidine

ethane;3-methylpyridine;4-methylpyridine;4-methylpyrimidine (PubChem CID 145078126) has the molecular formula C21H32N4 and a molecular weight of 340.52 g/mol. Its IUPAC name is ethane;3-methylpyridine;4-methylpyridine;4-methylpyrimidine.

Molecular Properties

Compound Nameethane;3-methylpyridine;4-methylpyridine;4-methylpyrimidine
PubChem CID145078126
Molecular FormulaC21H32N4
Molecular Weight340.52 g/mol
Exact Mass340.26
IUPAC Nameethane;3-methylpyridine;4-methylpyridine;4-methylpyrimidine
SMILESCC.CC.Cc1cccnc1.Cc1ccncc1.Cc1ccncn1
InChIInChI=1S/2C6H7N.C5H6N2.2C2H6/c1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-5-2-3-6-4-7-5;2*1-2/h2*2-5H,1H3;2-4H,1H3;2*1-2H3
InChIKeyKFFAQGHZAYTRTC-UHFFFAOYSA-N
XLogP5.62
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.52
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;3-methylpyridine;4-methylpyridine;4-methylpyrimidine?
The IUPAC name of ethane;3-methylpyridine;4-methylpyridine;4-methylpyrimidine (CID 145078126) is ethane;3-methylpyridine;4-methylpyridine;4-methylpyrimidine.
What is the SMILES notation for ethane;3-methylpyridine;4-methylpyridine;4-methylpyrimidine?
The canonical SMILES for ethane;3-methylpyridine;4-methylpyridine;4-methylpyrimidine is CC.CC.Cc1cccnc1.Cc1ccncc1.Cc1ccncn1.
What is the InChIKey of ethane;3-methylpyridine;4-methylpyridine;4-methylpyrimidine?
The InChIKey is KFFAQGHZAYTRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H7N.C5H6N2.2C2H6/c1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-5-2-3-6-4-7-5;2*1-2/h2*2-5H,1H3;2-4H,1H3;2*1-2H3.
What are the key properties of ethane;3-methylpyridine;4-methylpyridine;4-methylpyrimidine?
ethane;3-methylpyridine;4-methylpyridine;4-methylpyrimidine has a molecular weight of 340.52 g/mol, XLogP of 5.62, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methylpyridine;4-methylpyridine;4-methylpyrimidine is sourced from PubChem (CID 145078126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).