2,4-dioxo-N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

C11H9F3N6O4 — CID 167864639

IUPAC2,4-dioxo-N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESO=C(NCc1nc(C(F)(F)F)no1)N1Cc2[nH]c(=O)[nH]c(=O)c2C1
InChIInChI=1S/C11H9F3N6O4/c12-11(13,14)8-17-6(24-19-8)1-15-10(23)20-2-4-5(3-20)16-9(22)18-7(4)21/h1-3H2,(H,15,23)(H2,16,18,21,22)
InChIKeyZDOKZYDXBWWTPQ-UHFFFAOYSA-N
MW346.23 g/mol
LogP-0.31
Rot. Bonds2

About 2,4-dioxo-N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

2,4-dioxo-N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 167864639) has the molecular formula C11H9F3N6O4 and a molecular weight of 346.23 g/mol. Its IUPAC name is 2,4-dioxo-N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2,4-dioxo-N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID167864639
Molecular FormulaC11H9F3N6O4
Molecular Weight346.23 g/mol
Exact Mass346.06
IUPAC Name2,4-dioxo-N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESO=C(NCc1nc(C(F)(F)F)no1)N1Cc2[nH]c(=O)[nH]c(=O)c2C1
InChIInChI=1S/C11H9F3N6O4/c12-11(13,14)8-17-6(24-19-8)1-15-10(23)20-2-4-5(3-20)16-9(22)18-7(4)21/h1-3H2,(H,15,23)(H2,16,18,21,22)
InChIKeyZDOKZYDXBWWTPQ-UHFFFAOYSA-N
XLogP-0.31
TPSA136.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2,4-dioxo-N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of 2,4-dioxo-N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 167864639) is 2,4-dioxo-N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2,4-dioxo-N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2,4-dioxo-N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is O=C(NCc1nc(C(F)(F)F)no1)N1Cc2[nH]c(=O)[nH]c(=O)c2C1.
What is the InChIKey of 2,4-dioxo-N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is ZDOKZYDXBWWTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N6O4/c12-11(13,14)8-17-6(24-19-8)1-15-10(23)20-2-4-5(3-20)16-9(22)18-7(4)21/h1-3H2,(H,15,23)(H2,16,18,21,22).
What are the key properties of 2,4-dioxo-N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
2,4-dioxo-N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 346.23 g/mol, XLogP of -0.31, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 167864639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).