1-(4,6-dimethylpyrimidin-2-yl)-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione

C21H18N4O3 — CID 139391783

IUPAC1-(4,6-dimethylpyrimidin-2-yl)-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
SMILESCc1cc(C)nc(C23C=CC(=O)C(N2)C2C(=O)N(c4ccccc4)C(=O)C23)n1
InChIInChI=1S/C21H18N4O3/c1-11-10-12(2)23-20(22-11)21-9-8-14(26)17(24-21)15-16(21)19(28)25(18(15)27)13-6-4-3-5-7-13/h3-10,15-17,24H,1-2H3
InChIKeyQAQAGNIHFZDXID-UHFFFAOYSA-N
MW374.40 g/mol
LogP1.21
Rot. Bonds2

About 1-(4,6-dimethylpyrimidin-2-yl)-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione

1-(4,6-dimethylpyrimidin-2-yl)-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione (PubChem CID 139391783) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is 1-(4,6-dimethylpyrimidin-2-yl)-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione.

Molecular Properties

Compound Name1-(4,6-dimethylpyrimidin-2-yl)-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
PubChem CID139391783
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Name1-(4,6-dimethylpyrimidin-2-yl)-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
SMILESCc1cc(C)nc(C23C=CC(=O)C(N2)C2C(=O)N(c4ccccc4)C(=O)C23)n1
InChIInChI=1S/C21H18N4O3/c1-11-10-12(2)23-20(22-11)21-9-8-14(26)17(24-21)15-16(21)19(28)25(18(15)27)13-6-4-3-5-7-13/h3-10,15-17,24H,1-2H3
InChIKeyQAQAGNIHFZDXID-UHFFFAOYSA-N
XLogP1.21
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3aR,4S,7S,7aS)-4,7-dimethyl-2-phenyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99721737
(1S,3aR,6aS)-1-methyl-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 7106940
(1S,3S,3aS,6aS)-1-(2-hydroxyphenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 26341944
(3aS,4R,7S,7aS)-7-methyl-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 11903873
ethyl 3-methyl-1-(3-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217510
methyl (1S,3S,3aS,6aR)-3-ethyl-1-(furan-2-yl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 99720863
ethyl (1S,3R,3aR,6aS)-3-methyl-1-(3-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765857
ethyl (1S,3R,3aS,6aS)-3-methyl-1-(2-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25321175
methyl (1R,3R,3aR,6aS)-1-(2-methylphenyl)-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 98109737
methyl (1S,3R,3aR,6aR)-1-(2-methylphenyl)-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 92561925
ethyl (1R,3R,3aR,6aS)-3-methyl-1-(4-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7402047
1-ethyl-3,5-dimethylbenzene;(1S,2R,6S,7S)-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
CID 158292076

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione?
The IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione (CID 139391783) is 1-(4,6-dimethylpyrimidin-2-yl)-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione.
What is the SMILES notation for 1-(4,6-dimethylpyrimidin-2-yl)-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione?
The canonical SMILES for 1-(4,6-dimethylpyrimidin-2-yl)-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione is Cc1cc(C)nc(C23C=CC(=O)C(N2)C2C(=O)N(c4ccccc4)C(=O)C23)n1.
What is the InChIKey of 1-(4,6-dimethylpyrimidin-2-yl)-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione?
The InChIKey is QAQAGNIHFZDXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3/c1-11-10-12(2)23-20(22-11)21-9-8-14(26)17(24-21)15-16(21)19(28)25(18(15)27)13-6-4-3-5-7-13/h3-10,15-17,24H,1-2H3.
What are the key properties of 1-(4,6-dimethylpyrimidin-2-yl)-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione?
1-(4,6-dimethylpyrimidin-2-yl)-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione has a molecular weight of 374.40 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethylpyrimidin-2-yl)-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione is sourced from PubChem (CID 139391783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).