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

C22H26N7O+ — CID 140785329

IUPAC[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(2H-triazol-1-ium-1-yl)phenyl]methanone
SMILESCc1ccc(-[n+]2ccn[nH]2)c(C(=O)N2CC3CN(c4nc(C)cc(C)n4)CC3C2)c1
InChIInChI=1S/C22H25N7O/c1-14-4-5-20(29-7-6-23-26-29)19(8-14)21(30)27-10-17-12-28(13-18(17)11-27)22-24-15(2)9-16(3)25-22/h4-9,17-18H,10-13H2,1-3H3/p+1
InChIKeyDLAVJECRFINPIT-UHFFFAOYSA-O
MW404.50 g/mol
LogP1.61
Rot. Bonds3

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

[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(2H-triazol-1-ium-1-yl)phenyl]methanone (PubChem CID 140785329) has the molecular formula C22H26N7O+ and a molecular weight of 404.50 g/mol. Its IUPAC name is [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(2H-triazol-1-ium-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(2H-triazol-1-ium-1-yl)phenyl]methanone
PubChem CID140785329
Molecular FormulaC22H26N7O+
Molecular Weight404.50 g/mol
Exact Mass404.22
IUPAC Name[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(2H-triazol-1-ium-1-yl)phenyl]methanone
SMILESCc1ccc(-[n+]2ccn[nH]2)c(C(=O)N2CC3CN(c4nc(C)cc(C)n4)CC3C2)c1
InChIInChI=1S/C22H25N7O/c1-14-4-5-20(29-7-6-23-26-29)19(8-14)21(30)27-10-17-12-28(13-18(17)11-27)22-24-15(2)9-16(3)25-22/h4-9,17-18H,10-13H2,1-3H3/p+1
InChIKeyDLAVJECRFINPIT-UHFFFAOYSA-O
XLogP1.61
TPSA81.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(2H-triazol-1-ium-1-yl)phenyl]methanone?
The IUPAC name of [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(2H-triazol-1-ium-1-yl)phenyl]methanone (CID 140785329) is [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(2H-triazol-1-ium-1-yl)phenyl]methanone.
What is the SMILES notation for [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(2H-triazol-1-ium-1-yl)phenyl]methanone?
The canonical SMILES for [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(2H-triazol-1-ium-1-yl)phenyl]methanone is Cc1ccc(-[n+]2ccn[nH]2)c(C(=O)N2CC3CN(c4nc(C)cc(C)n4)CC3C2)c1.
What is the InChIKey of [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(2H-triazol-1-ium-1-yl)phenyl]methanone?
The InChIKey is DLAVJECRFINPIT-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H25N7O/c1-14-4-5-20(29-7-6-23-26-29)19(8-14)21(30)27-10-17-12-28(13-18(17)11-27)22-24-15(2)9-16(3)25-22/h4-9,17-18H,10-13H2,1-3H3/p+1.
What are the key properties of [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(2H-triazol-1-ium-1-yl)phenyl]methanone?
[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(2H-triazol-1-ium-1-yl)phenyl]methanone has a molecular weight of 404.50 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(2H-triazol-1-ium-1-yl)phenyl]methanone is sourced from PubChem (CID 140785329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).