2,5-dimethylpyrazine;bis(2,4-dimethylpyridine);bis(2,5-dimethylpyridine);2,6-dimethylpyridine;3,5-dimethylpyridine;2,4-dimethylpyrimidine;2,5-dimethylpyrimidine;ethane

C78H132N12 — CID 157314973

IUPAC2,5-dimethylpyrazine;bis(2,4-dimethylpyridine);bis(2,5-dimethylpyridine);2,6-dimethylpyridine;3,5-dimethylpyridine;2,4-dimethylpyrimidine;2,5-dimethylpyrimidine;ethane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc(C)nc1.Cc1ccc(C)nc1.Cc1cccc(C)n1.Cc1ccnc(C)c1.Cc1ccnc(C)c1.Cc1ccnc(C)n1.Cc1cnc(C)cn1.Cc1cnc(C)nc1.Cc1cncc(C)c1
InChIInChI=1S/6C7H9N.3C6H8N2.9C2H6/c1-6-3-7(2)5-8-4-6;2*1-6-3-4-8-7(2)5-6;2*1-6-3-4-7(2)8-5-6;1-6-4-3-5-7(2)8-6;1-5-3-8-6(2)4-7-5;1-5-3-7-6(2)8-4-5;1-5-3-4-7-6(2)8-5;9*1-2/h6*3-5H,1-2H3;3*3-4H,1-2H3;9*1-2H3
InChIKeyBDMGIONRZLAFHJ-UHFFFAOYSA-N
MW1238.00 g/mol
LogP22.71
Rot. Bonds

About 2,5-dimethylpyrazine;bis(2,4-dimethylpyridine);bis(2,5-dimethylpyridine);2,6-dimethylpyridine;3,5-dimethylpyridine;2,4-dimethylpyrimidine;2,5-dimethylpyrimidine;ethane

2,5-dimethylpyrazine;bis(2,4-dimethylpyridine);bis(2,5-dimethylpyridine);2,6-dimethylpyridine;3,5-dimethylpyridine;2,4-dimethylpyrimidine;2,5-dimethylpyrimidine;ethane (PubChem CID 157314973) has the molecular formula C78H132N12 and a molecular weight of 1238.00 g/mol. Its IUPAC name is 2,5-dimethylpyrazine;bis(2,4-dimethylpyridine);bis(2,5-dimethylpyridine);2,6-dimethylpyridine;3,5-dimethylpyridine;2,4-dimethylpyrimidine;2,5-dimethylpyrimidine;ethane.

Molecular Properties

Compound Name2,5-dimethylpyrazine;bis(2,4-dimethylpyridine);bis(2,5-dimethylpyridine);2,6-dimethylpyridine;3,5-dimethylpyridine;2,4-dimethylpyrimidine;2,5-dimethylpyrimidine;ethane
PubChem CID157314973
Molecular FormulaC78H132N12
Molecular Weight1238.00 g/mol
Exact Mass1237.07
IUPAC Name2,5-dimethylpyrazine;bis(2,4-dimethylpyridine);bis(2,5-dimethylpyridine);2,6-dimethylpyridine;3,5-dimethylpyridine;2,4-dimethylpyrimidine;2,5-dimethylpyrimidine;ethane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc(C)nc1.Cc1ccc(C)nc1.Cc1cccc(C)n1.Cc1ccnc(C)c1.Cc1ccnc(C)c1.Cc1ccnc(C)n1.Cc1cnc(C)cn1.Cc1cnc(C)nc1.Cc1cncc(C)c1
InChIInChI=1S/6C7H9N.3C6H8N2.9C2H6/c1-6-3-7(2)5-8-4-6;2*1-6-3-4-8-7(2)5-6;2*1-6-3-4-7(2)8-5-6;1-6-4-3-5-7(2)8-6;1-5-3-8-6(2)4-7-5;1-5-3-7-6(2)8-4-5;1-5-3-4-7-6(2)8-5;9*1-2/h6*3-5H,1-2H3;3*3-4H,1-2H3;9*1-2H3
InChIKeyBDMGIONRZLAFHJ-UHFFFAOYSA-N
XLogP22.71
TPSA154.68 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001238.00
LogP ≤ 522.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 2,5-dimethylpyrazine;bis(2,4-dimethylpyridine);bis(2,5-dimethylpyridine);2,6-dimethylpyridine;3,5-dimethylpyridine;2,4-dimethylpyrimidine;2,5-dimethylpyrimidine;ethane with MolForge

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Related Compounds

2,4,6-Tris(2'-pyridyl)-1,3,5-triazine
CID 77258
N-[(5-methylpyrimidin-2-yl)methyl]-6-phenyl-2-(pyridin-3-yl)pyrimidin-4-amine
CID 3296768
2,4-Disubstituted Pyrimidine 4e
CID 5329434
2,4-Disubstituted Pyrimidine 4f
CID 5329435
7-[6-(Dimethylamino)pyridin-3-Yl]-~{n}-[[(3~{s})-Piperidin-3-Yl]methyl]pyrido[3,4-B]pyrazin-5-Amine
CID 66555698
5-{4-[3-(2-Methylpyrimidin-5-yl)phenyl]piperazin-1-yl}pyrimidine-2,4-diamine
CID 130301107
4-[6-[(4,4-Dimethylpiperidin-1-yl)methyl]pyridin-3-yl]-9-[6-[(phenylmethyl)amino]pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
CID 156587341
example 320 [WO2018198077A2]
CID 135390649
3-(3-(trifluoromethyl)pyridin-2-yl)-N-(5-(trifluoromethyl)pyridin-2-yl)pyrido[2,3-b]pyrazin-8-amine
CID 46203867
8-(4-methylcyclohexyl)-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58299617
CXCR4 antagonist 6
CID 138501464
6-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-2-N-phenyl-4-piperidin-1-ylpyrido[3,4-d]pyrimidine-2,6-diamine
CID 145975282

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylpyrazine;bis(2,4-dimethylpyridine);bis(2,5-dimethylpyridine);2,6-dimethylpyridine;3,5-dimethylpyridine;2,4-dimethylpyrimidine;2,5-dimethylpyrimidine;ethane?
The IUPAC name of 2,5-dimethylpyrazine;bis(2,4-dimethylpyridine);bis(2,5-dimethylpyridine);2,6-dimethylpyridine;3,5-dimethylpyridine;2,4-dimethylpyrimidine;2,5-dimethylpyrimidine;ethane (CID 157314973) is 2,5-dimethylpyrazine;bis(2,4-dimethylpyridine);bis(2,5-dimethylpyridine);2,6-dimethylpyridine;3,5-dimethylpyridine;2,4-dimethylpyrimidine;2,5-dimethylpyrimidine;ethane.
What is the SMILES notation for 2,5-dimethylpyrazine;bis(2,4-dimethylpyridine);bis(2,5-dimethylpyridine);2,6-dimethylpyridine;3,5-dimethylpyridine;2,4-dimethylpyrimidine;2,5-dimethylpyrimidine;ethane?
The canonical SMILES for 2,5-dimethylpyrazine;bis(2,4-dimethylpyridine);bis(2,5-dimethylpyridine);2,6-dimethylpyridine;3,5-dimethylpyridine;2,4-dimethylpyrimidine;2,5-dimethylpyrimidine;ethane is CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc(C)nc1.Cc1ccc(C)nc1.Cc1cccc(C)n1.Cc1ccnc(C)c1.Cc1ccnc(C)c1.Cc1ccnc(C)n1.Cc1cnc(C)cn1.Cc1cnc(C)nc1.Cc1cncc(C)c1.
What is the InChIKey of 2,5-dimethylpyrazine;bis(2,4-dimethylpyridine);bis(2,5-dimethylpyridine);2,6-dimethylpyridine;3,5-dimethylpyridine;2,4-dimethylpyrimidine;2,5-dimethylpyrimidine;ethane?
The InChIKey is BDMGIONRZLAFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/6C7H9N.3C6H8N2.9C2H6/c1-6-3-7(2)5-8-4-6;2*1-6-3-4-8-7(2)5-6;2*1-6-3-4-7(2)8-5-6;1-6-4-3-5-7(2)8-6;1-5-3-8-6(2)4-7-5;1-5-3-7-6(2)8-4-5;1-5-3-4-7-6(2)8-5;9*1-2/h6*3-5H,1-2H3;3*3-4H,1-2H3;9*1-2H3.
What are the key properties of 2,5-dimethylpyrazine;bis(2,4-dimethylpyridine);bis(2,5-dimethylpyridine);2,6-dimethylpyridine;3,5-dimethylpyridine;2,4-dimethylpyrimidine;2,5-dimethylpyrimidine;ethane?
2,5-dimethylpyrazine;bis(2,4-dimethylpyridine);bis(2,5-dimethylpyridine);2,6-dimethylpyridine;3,5-dimethylpyridine;2,4-dimethylpyrimidine;2,5-dimethylpyrimidine;ethane has a molecular weight of 1238.00 g/mol, XLogP of 22.71, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylpyrazine;bis(2,4-dimethylpyridine);bis(2,5-dimethylpyridine);2,6-dimethylpyridine;3,5-dimethylpyridine;2,4-dimethylpyrimidine;2,5-dimethylpyrimidine;ethane is sourced from PubChem (CID 157314973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).