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

C54H70N10O3 — CID 159992863

IUPAC2,3-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
SMILESCC1=C(C)C(=O)C=CC1.Cc1ccc(=O)[nH]c1C.Cc1cccnc1C.Cc1cccnc1C.Cc1ccncc1C.Cc1cnc(=O)[nH]c1C.Cc1cncnc1C.Cc1nccnc1C
InChIInChI=1S/C8H10O.C7H9NO.3C7H9N.C6H8N2O.2C6H8N2/c1-6-4-3-5-8(9)7(6)2;1-5-3-4-7(9)8-6(5)2;1-6-3-4-8-5-7(6)2;2*1-6-4-3-5-8-7(6)2;1-4-3-7-6(9)8-5(4)2;1-5-3-7-4-8-6(5)2;1-5-6(2)8-4-3-7-5/h3,5H,4H2,1-2H3;3-4H,1-2H3,(H,8,9);3*3-5H,1-2H3;3H,1-2H3,(H,7,8,9);2*3-4H,1-2H3
InChIKeyOHDZLLZHTBPEBW-UHFFFAOYSA-N
MW907.22 g/mol
LogP10.51
Rot. Bonds

About 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

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 (PubChem CID 159992863) has the molecular formula C54H70N10O3 and a molecular weight of 907.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,3-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
PubChem CID159992863
Molecular FormulaC54H70N10O3
Molecular Weight907.22 g/mol
Exact Mass906.56
IUPAC Name2,3-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
SMILESCC1=C(C)C(=O)C=CC1.Cc1ccc(=O)[nH]c1C.Cc1cccnc1C.Cc1cccnc1C.Cc1ccncc1C.Cc1cnc(=O)[nH]c1C.Cc1cncnc1C.Cc1nccnc1C
InChIInChI=1S/C8H10O.C7H9NO.3C7H9N.C6H8N2O.2C6H8N2/c1-6-4-3-5-8(9)7(6)2;1-5-3-4-7(9)8-6(5)2;1-6-3-4-8-5-7(6)2;2*1-6-4-3-5-8-7(6)2;1-4-3-7-6(9)8-5(4)2;1-5-3-7-4-8-6(5)2;1-5-6(2)8-4-3-7-5/h3,5H,4H2,1-2H3;3-4H,1-2H3,(H,8,9);3*3-5H,1-2H3;3H,1-2H3,(H,7,8,9);2*3-4H,1-2H3
InChIKeyOHDZLLZHTBPEBW-UHFFFAOYSA-N
XLogP10.51
TPSA185.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500907.22
LogP ≤ 510.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

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-dimethylpyrazine;4,5-dimethylpyridazine;bis(2,3-dimethylpyridine);bis(3,4-dimethylpyridine);bis(4,5-dimethylpyrimidine);methane
CID 158000853
3,4-dimethylpyridine;bis(4,5-dimethylpyrimidine);ethane
CID 158803721
4,5-dimethyl-1,2-oxazole;2,3-dimethylpyrazine;tris(4,5-dimethyl-1H-pyrazole);2,3-dimethylpyridine;3,4-dimethylpyridine;bis(4,5-dimethyl-1,3-thiazole);1,2-xylene
CID 162258350
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
4,5-dimethylpyrimidine;hydrochloride
CID 126810746
bis(2,3-dimethylpyridine);ethane
CID 159594018
4,5-dimethyl-1,2-oxazole;2,3-dimethylpyrazine;tris(4,5-dimethyl-1H-pyrazole);2,3-dimethylpyridine;3,4-dimethylpyridine;4,5-dimethyl-1,2-thiazole;2,3-dimethylthiophene;1,2-xylene
CID 158163068
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
6-(4-methyl-3-pyridinyl)-1H-pyrimidin-2-one
CID 106518941
2,3-dimethylpyridine;1,4-xylene
CID 174745079

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=C(C)C(=O)C=CC1.Cc1ccc(=O)[nH]c1C.Cc1cccnc1C.Cc1cccnc1C.Cc1ccncc1C.Cc1cnc(=O)[nH]c1C.Cc1cncnc1C.Cc1nccnc1C.
What is the InChIKey of 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?
The InChIKey is OHDZLLZHTBPEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O.C7H9NO.3C7H9N.C6H8N2O.2C6H8N2/c1-6-4-3-5-8(9)7(6)2;1-5-3-4-7(9)8-6(5)2;1-6-3-4-8-5-7(6)2;2*1-6-4-3-5-8-7(6)2;1-4-3-7-6(9)8-5(4)2;1-5-3-7-4-8-6(5)2;1-5-6(2)8-4-3-7-5/h3,5H,4H2,1-2H3;3-4H,1-2H3,(H,8,9);3*3-5H,1-2H3;3H,1-2H3,(H,7,8,9);2*3-4H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 907.22 g/mol, XLogP of 10.51, 0 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159992863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).