1,2,3-trimethylbenzene;3,4,5-trimethylpyridazine;2,3,4-trimethylpyridine;3,4,5-trimethylpyridine;4,5,6-trimethylpyrimidine

C39H54N6 — CID 159225546

IUPAC1,2,3-trimethylbenzene;3,4,5-trimethylpyridazine;2,3,4-trimethylpyridine;3,4,5-trimethylpyridine;4,5,6-trimethylpyrimidine
SMILESCc1cccc(C)c1C.Cc1ccnc(C)c1C.Cc1cncc(C)c1C.Cc1cnnc(C)c1C.Cc1ncnc(C)c1C
InChIInChI=1S/C9H12.2C8H11N.2C7H10N2/c1-7-5-4-6-8(2)9(7)3;1-6-4-9-5-7(2)8(6)3;1-6-4-5-9-8(3)7(6)2;1-5-6(2)8-4-9-7(5)3;1-5-4-8-9-7(3)6(5)2/h4-6H,1-3H3;2*4-5H,1-3H3;2*4H,1-3H3
InChIKeyKSFUWCWAMVHOEH-UHFFFAOYSA-N
MW606.90 g/mol
LogP9.43
Rot. Bonds

About 1,2,3-trimethylbenzene;3,4,5-trimethylpyridazine;2,3,4-trimethylpyridine;3,4,5-trimethylpyridine;4,5,6-trimethylpyrimidine

1,2,3-trimethylbenzene;3,4,5-trimethylpyridazine;2,3,4-trimethylpyridine;3,4,5-trimethylpyridine;4,5,6-trimethylpyrimidine (PubChem CID 159225546) has the molecular formula C39H54N6 and a molecular weight of 606.90 g/mol. Its IUPAC name is 1,2,3-trimethylbenzene;3,4,5-trimethylpyridazine;2,3,4-trimethylpyridine;3,4,5-trimethylpyridine;4,5,6-trimethylpyrimidine.

Molecular Properties

Compound Name1,2,3-trimethylbenzene;3,4,5-trimethylpyridazine;2,3,4-trimethylpyridine;3,4,5-trimethylpyridine;4,5,6-trimethylpyrimidine
PubChem CID159225546
Molecular FormulaC39H54N6
Molecular Weight606.90 g/mol
Exact Mass606.44
IUPAC Name1,2,3-trimethylbenzene;3,4,5-trimethylpyridazine;2,3,4-trimethylpyridine;3,4,5-trimethylpyridine;4,5,6-trimethylpyrimidine
SMILESCc1cccc(C)c1C.Cc1ccnc(C)c1C.Cc1cncc(C)c1C.Cc1cnnc(C)c1C.Cc1ncnc(C)c1C
InChIInChI=1S/C9H12.2C8H11N.2C7H10N2/c1-7-5-4-6-8(2)9(7)3;1-6-4-9-5-7(2)8(6)3;1-6-4-5-9-8(3)7(6)2;1-5-6(2)8-4-9-7(5)3;1-5-4-8-9-7(3)6(5)2/h4-6H,1-3H3;2*4-5H,1-3H3;2*4H,1-3H3
InChIKeyKSFUWCWAMVHOEH-UHFFFAOYSA-N
XLogP9.43
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.90
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,3-dimethylpyrazine;3,4-dimethylpyridazine;2,3-dimethylpyridine;1,2,3-trimethylbenzene;3,4,5-trimethylpyridazine;2,3,4-trimethylpyridine;3,4,5-trimethylpyridine
CID 158549407
potassium;1,2,3-trimethylbenzene;chloride
CID 174813799
3-(2,3-dimethylphenyl)-4,5-dimethylpyridine
CID 146588490
2,3-dimethylpyrazine;4,5-dimethylpyridazine;bis(2,3-dimethylpyridine);bis(3,4-dimethylpyridine);bis(4,5-dimethylpyrimidine);methane
CID 158000853
pyridine;1,2,3-trimethylbenzene;hydrochloride
CID 174567082
benzene;1,2,3-trimethylbenzene
CID 159605245
ethane;1,2,3-trimethylbenzene
CID 54068667
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
3,4-dimethylpyridine;1,2-xylene
CID 158871716
3,4-dimethylpyridine;bis(4,5-dimethylpyrimidine);ethane
CID 158803721
2,3-dipyridin-2-ylpyridine;2,3,4-trimethylpyridine
CID 175182195
4,8-dimethylpyrimido[4,5-d]pyridazine
CID 166898202

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethylbenzene;3,4,5-trimethylpyridazine;2,3,4-trimethylpyridine;3,4,5-trimethylpyridine;4,5,6-trimethylpyrimidine?
The IUPAC name of 1,2,3-trimethylbenzene;3,4,5-trimethylpyridazine;2,3,4-trimethylpyridine;3,4,5-trimethylpyridine;4,5,6-trimethylpyrimidine (CID 159225546) is 1,2,3-trimethylbenzene;3,4,5-trimethylpyridazine;2,3,4-trimethylpyridine;3,4,5-trimethylpyridine;4,5,6-trimethylpyrimidine.
What is the SMILES notation for 1,2,3-trimethylbenzene;3,4,5-trimethylpyridazine;2,3,4-trimethylpyridine;3,4,5-trimethylpyridine;4,5,6-trimethylpyrimidine?
The canonical SMILES for 1,2,3-trimethylbenzene;3,4,5-trimethylpyridazine;2,3,4-trimethylpyridine;3,4,5-trimethylpyridine;4,5,6-trimethylpyrimidine is Cc1cccc(C)c1C.Cc1ccnc(C)c1C.Cc1cncc(C)c1C.Cc1cnnc(C)c1C.Cc1ncnc(C)c1C.
What is the InChIKey of 1,2,3-trimethylbenzene;3,4,5-trimethylpyridazine;2,3,4-trimethylpyridine;3,4,5-trimethylpyridine;4,5,6-trimethylpyrimidine?
The InChIKey is KSFUWCWAMVHOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.2C8H11N.2C7H10N2/c1-7-5-4-6-8(2)9(7)3;1-6-4-9-5-7(2)8(6)3;1-6-4-5-9-8(3)7(6)2;1-5-6(2)8-4-9-7(5)3;1-5-4-8-9-7(3)6(5)2/h4-6H,1-3H3;2*4-5H,1-3H3;2*4H,1-3H3.
What are the key properties of 1,2,3-trimethylbenzene;3,4,5-trimethylpyridazine;2,3,4-trimethylpyridine;3,4,5-trimethylpyridine;4,5,6-trimethylpyrimidine?
1,2,3-trimethylbenzene;3,4,5-trimethylpyridazine;2,3,4-trimethylpyridine;3,4,5-trimethylpyridine;4,5,6-trimethylpyrimidine has a molecular weight of 606.90 g/mol, XLogP of 9.43, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethylbenzene;3,4,5-trimethylpyridazine;2,3,4-trimethylpyridine;3,4,5-trimethylpyridine;4,5,6-trimethylpyrimidine is sourced from PubChem (CID 159225546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).