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

C22H25N7O — CID 67116556

IUPAC[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1cc(C)nc(N2CC3CN(C(=O)c4cccc(C)c4-n4nccn4)CC3C2)n1
InChIInChI=1S/C22H25N7O/c1-14-5-4-6-19(20(14)29-23-7-8-24-29)21(30)27-10-17-12-28(13-18(17)11-27)22-25-15(2)9-16(3)26-22/h4-9,17-18H,10-13H2,1-3H3
InChIKeyIBNJJEAPMUOSMF-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.19
Rot. Bonds3

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

[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 67116556) has the molecular formula C22H25N7O and a molecular weight of 403.49 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]-[3-methyl-2-(triazol-2-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]-[3-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID67116556
Molecular FormulaC22H25N7O
Molecular Weight403.49 g/mol
Exact Mass403.21
IUPAC Name[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1cc(C)nc(N2CC3CN(C(=O)c4cccc(C)c4-n4nccn4)CC3C2)n1
InChIInChI=1S/C22H25N7O/c1-14-5-4-6-19(20(14)29-23-7-8-24-29)21(30)27-10-17-12-28(13-18(17)11-27)22-25-15(2)9-16(3)26-22/h4-9,17-18H,10-13H2,1-3H3
InChIKeyIBNJJEAPMUOSMF-UHFFFAOYSA-N
XLogP2.19
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-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-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-methyl-2-(triazol-2-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]-[3-methyl-2-(triazol-2-yl)phenyl]methanone (CID 67116556) is [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-methyl-2-(triazol-2-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]-[3-methyl-2-(triazol-2-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]-[3-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1cc(C)nc(N2CC3CN(C(=O)c4cccc(C)c4-n4nccn4)CC3C2)n1.
What is the InChIKey of [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is IBNJJEAPMUOSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O/c1-14-5-4-6-19(20(14)29-23-7-8-24-29)21(30)27-10-17-12-28(13-18(17)11-27)22-25-15(2)9-16(3)26-22/h4-9,17-18H,10-13H2,1-3H3.
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]-[3-methyl-2-(triazol-2-yl)phenyl]methanone?
[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 403.49 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 7 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]-[3-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 67116556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).