7-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

C20H16N4O6 — CID 168539593

IUPAC7-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESCC1(C)OC(=O)C(=CNc2cccc(-c3ccnc4cc(C(=O)O)nn34)c2)C(=O)O1
InChIInChI=1S/C20H16N4O6/c1-20(2)29-18(27)13(19(28)30-20)10-22-12-5-3-4-11(8-12)15-6-7-21-16-9-14(17(25)26)23-24(15)16/h3-10,22H,1-2H3,(H,25,26)
InChIKeyFLIAEDFEERGLOX-UHFFFAOYSA-N
MW408.37 g/mol
LogP2.23
Rot. Bonds4

About 7-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

7-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (PubChem CID 168539593) has the molecular formula C20H16N4O6 and a molecular weight of 408.37 g/mol. Its IUPAC name is 7-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name7-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
PubChem CID168539593
Molecular FormulaC20H16N4O6
Molecular Weight408.37 g/mol
Exact Mass408.11
IUPAC Name7-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESCC1(C)OC(=O)C(=CNc2cccc(-c3ccnc4cc(C(=O)O)nn34)c2)C(=O)O1
InChIInChI=1S/C20H16N4O6/c1-20(2)29-18(27)13(19(28)30-20)10-22-12-5-3-4-11(8-12)15-6-7-21-16-9-14(17(25)26)23-24(15)16/h3-10,22H,1-2H3,(H,25,26)
InChIKeyFLIAEDFEERGLOX-UHFFFAOYSA-N
XLogP2.23
TPSA132.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

7-[3-(1,2,2-tricyanoethenylamino)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 168609279
7-[3-(2,3-dihydroxypropylamino)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 168595331
3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoic acid
CID 3236330
7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 58970141
5-[[3-(4,5-dihydro-1H-imidazol-2-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537558
5-[[3-(3,4-dichlorophenyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538500
5-[[3-(1H-imidazol-5-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537776
2,2-dimethyl-5-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168537513
6-chloro-2-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]quinoline-4-carboxylic acid
CID 168539371
2,2-dimethyl-5-[[3-[4-(2-methylanilino)pyrimidin-2-yl]anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168541135
N-(4-acetamidophenyl)-7-phenylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 163264403
7-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 103200521

Frequently Asked Questions

What is the IUPAC name of 7-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The IUPAC name of 7-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (CID 168539593) is 7-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 7-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The canonical SMILES for 7-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid is CC1(C)OC(=O)C(=CNc2cccc(-c3ccnc4cc(C(=O)O)nn34)c2)C(=O)O1.
What is the InChIKey of 7-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The InChIKey is FLIAEDFEERGLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O6/c1-20(2)29-18(27)13(19(28)30-20)10-22-12-5-3-4-11(8-12)15-6-7-21-16-9-14(17(25)26)23-24(15)16/h3-10,22H,1-2H3,(H,25,26).
What are the key properties of 7-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
7-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid has a molecular weight of 408.37 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 168539593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).