7-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C14H20N6O — CID 66283768

IUPAC7-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(N2CC3CNCC3C2(C)C)cc2n[nH]c(=O)n12
InChIInChI=1S/C14H20N6O/c1-8-16-11(4-12-17-18-13(21)20(8)12)19-7-9-5-15-6-10(9)14(19,2)3/h4,9-10,15H,5-7H2,1-3H3,(H,18,21)
InChIKeyYQSDGEQNOZBUSE-UHFFFAOYSA-N
MW288.36 g/mol
LogP0.16
Rot. Bonds1

About 7-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66283768) has the molecular formula C14H20N6O and a molecular weight of 288.36 g/mol. Its IUPAC name is 7-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66283768
Molecular FormulaC14H20N6O
Molecular Weight288.36 g/mol
Exact Mass288.17
IUPAC Name7-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(N2CC3CNCC3C2(C)C)cc2n[nH]c(=O)n12
InChIInChI=1S/C14H20N6O/c1-8-16-11(4-12-17-18-13(21)20(8)12)19-7-9-5-15-6-10(9)14(19,2)3/h4,9-10,15H,5-7H2,1-3H3,(H,18,21)
InChIKeyYQSDGEQNOZBUSE-UHFFFAOYSA-N
XLogP0.16
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.36
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66283768) is 7-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(N2CC3CNCC3C2(C)C)cc2n[nH]c(=O)n12.
What is the InChIKey of 7-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is YQSDGEQNOZBUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O/c1-8-16-11(4-12-17-18-13(21)20(8)12)19-7-9-5-15-6-10(9)14(19,2)3/h4,9-10,15H,5-7H2,1-3H3,(H,18,21).
What are the key properties of 7-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 288.36 g/mol, XLogP of 0.16, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66283768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).