5-(4,6-dimethylpyrimidin-2-yl)-11-(3-methoxyphenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione

C22H18N6O3 — CID 66506396

IUPAC5-(4,6-dimethylpyrimidin-2-yl)-11-(3-methoxyphenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
SMILESCOc1cccc(N2C(=O)c3cnc4c(c(C)nn4-c4nc(C)cc(C)n4)c3C2=O)c1
InChIInChI=1S/C22H18N6O3/c1-11-8-12(2)25-22(24-11)28-19-17(13(3)26-28)18-16(10-23-19)20(29)27(21(18)30)14-6-5-7-15(9-14)31-4/h5-10H,1-4H3
InChIKeyFEXFBDNGVGUDDD-UHFFFAOYSA-N
MW414.43 g/mol
LogP2.94
Rot. Bonds3

About 5-(4,6-dimethylpyrimidin-2-yl)-11-(3-methoxyphenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione

5-(4,6-dimethylpyrimidin-2-yl)-11-(3-methoxyphenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione (PubChem CID 66506396) has the molecular formula C22H18N6O3 and a molecular weight of 414.43 g/mol. Its IUPAC name is 5-(4,6-dimethylpyrimidin-2-yl)-11-(3-methoxyphenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione.

Molecular Properties

Compound Name5-(4,6-dimethylpyrimidin-2-yl)-11-(3-methoxyphenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
PubChem CID66506396
Molecular FormulaC22H18N6O3
Molecular Weight414.43 g/mol
Exact Mass414.14
IUPAC Name5-(4,6-dimethylpyrimidin-2-yl)-11-(3-methoxyphenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
SMILESCOc1cccc(N2C(=O)c3cnc4c(c(C)nn4-c4nc(C)cc(C)n4)c3C2=O)c1
InChIInChI=1S/C22H18N6O3/c1-11-8-12(2)25-22(24-11)28-19-17(13(3)26-28)18-16(10-23-19)20(29)27(21(18)30)14-6-5-7-15(9-14)31-4/h5-10H,1-4H3
InChIKeyFEXFBDNGVGUDDD-UHFFFAOYSA-N
XLogP2.94
TPSA103.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 5-(4,6-dimethylpyrimidin-2-yl)-11-(3-methoxyphenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione with MolForge

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Related Compounds

11-(3-methoxyphenyl)-5-(4-methoxyphenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506473
5-(4-chlorophenyl)-11-(3-methoxyphenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66507993
5-(4-fluorophenyl)-11-(4-methoxyphenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66508030
11-(4-methoxyphenyl)-3,5-dimethyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 46224729
11-(3-methoxyphenyl)-5-methyl-3-phenyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506842
11-(2-methoxyphenyl)-3-methyl-5-(3-methylphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66508005
11-(4-bromophenyl)-3-methyl-5-(3-methylphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66507867
11-(3-chlorophenyl)-5-(2,4-difluorophenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506452
5-(3-fluorophenyl)-3-methyl-11-[4-(trifluoromethoxy)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66508036
11-(3,4-dichlorophenyl)-3-methyl-5-pyridin-2-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506364
5-(4-bromophenyl)-11-(2,4-dimethoxyphenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66508074
5-(2-fluorophenyl)-3-methyl-11-[3-(trifluoromethyl)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506242

Frequently Asked Questions

What is the IUPAC name of 5-(4,6-dimethylpyrimidin-2-yl)-11-(3-methoxyphenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The IUPAC name of 5-(4,6-dimethylpyrimidin-2-yl)-11-(3-methoxyphenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione (CID 66506396) is 5-(4,6-dimethylpyrimidin-2-yl)-11-(3-methoxyphenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione.
What is the SMILES notation for 5-(4,6-dimethylpyrimidin-2-yl)-11-(3-methoxyphenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The canonical SMILES for 5-(4,6-dimethylpyrimidin-2-yl)-11-(3-methoxyphenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione is COc1cccc(N2C(=O)c3cnc4c(c(C)nn4-c4nc(C)cc(C)n4)c3C2=O)c1.
What is the InChIKey of 5-(4,6-dimethylpyrimidin-2-yl)-11-(3-methoxyphenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The InChIKey is FEXFBDNGVGUDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O3/c1-11-8-12(2)25-22(24-11)28-19-17(13(3)26-28)18-16(10-23-19)20(29)27(21(18)30)14-6-5-7-15(9-14)31-4/h5-10H,1-4H3.
What are the key properties of 5-(4,6-dimethylpyrimidin-2-yl)-11-(3-methoxyphenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
5-(4,6-dimethylpyrimidin-2-yl)-11-(3-methoxyphenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione has a molecular weight of 414.43 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,6-dimethylpyrimidin-2-yl)-11-(3-methoxyphenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione is sourced from PubChem (CID 66506396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).