[2-(4,6-dimethoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C22H25N7O3 — CID 67116345

IUPAC[2-(4,6-dimethoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCOc1cc(OC)nc(N2CC3CN(C(=O)c4cc(C)ccc4-n4nccn4)CC3C2)n1
InChIInChI=1S/C22H25N7O3/c1-14-4-5-18(29-23-6-7-24-29)17(8-14)21(30)27-10-15-12-28(13-16(15)11-27)22-25-19(31-2)9-20(26-22)32-3/h4-9,15-16H,10-13H2,1-3H3
InChIKeyAPQGLVKBFQOHIN-UHFFFAOYSA-N
MW435.49 g/mol
LogP1.59
Rot. Bonds5

About [2-(4,6-dimethoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[2-(4,6-dimethoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 67116345) has the molecular formula C22H25N7O3 and a molecular weight of 435.49 g/mol. Its IUPAC name is [2-(4,6-dimethoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[2-(4,6-dimethoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID67116345
Molecular FormulaC22H25N7O3
Molecular Weight435.49 g/mol
Exact Mass435.20
IUPAC Name[2-(4,6-dimethoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCOc1cc(OC)nc(N2CC3CN(C(=O)c4cc(C)ccc4-n4nccn4)CC3C2)n1
InChIInChI=1S/C22H25N7O3/c1-14-4-5-18(29-23-6-7-24-29)17(8-14)21(30)27-10-15-12-28(13-16(15)11-27)22-25-19(31-2)9-20(26-22)32-3/h4-9,15-16H,10-13H2,1-3H3
InChIKeyAPQGLVKBFQOHIN-UHFFFAOYSA-N
XLogP1.59
TPSA98.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [2-(4,6-dimethoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(4,6-dimethoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [2-(4,6-dimethoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 67116345) is [2-(4,6-dimethoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [2-(4,6-dimethoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [2-(4,6-dimethoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is COc1cc(OC)nc(N2CC3CN(C(=O)c4cc(C)ccc4-n4nccn4)CC3C2)n1.
What is the InChIKey of [2-(4,6-dimethoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is APQGLVKBFQOHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O3/c1-14-4-5-18(29-23-6-7-24-29)17(8-14)21(30)27-10-15-12-28(13-16(15)11-27)22-25-19(31-2)9-20(26-22)32-3/h4-9,15-16H,10-13H2,1-3H3.
What are the key properties of [2-(4,6-dimethoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[2-(4,6-dimethoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 435.49 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,6-dimethoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 67116345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).