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

C22H25N7O2 — CID 67116460

IUPAC[2-(4,5-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone
SMILESCOc1ccc(C(=O)N2CC3CN(c4ncc(C)c(C)n4)CC3C2)c(-n2nccn2)c1
InChIInChI=1S/C22H25N7O2/c1-14-9-23-22(26-15(14)2)28-12-16-10-27(11-17(16)13-28)21(30)19-5-4-18(31-3)8-20(19)29-24-6-7-25-29/h4-9,16-17H,10-13H2,1-3H3
InChIKeyRTFABEUHAMRWQM-UHFFFAOYSA-N
MW419.49 g/mol
LogP1.89
Rot. Bonds4

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

[2-(4,5-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone (PubChem CID 67116460) has the molecular formula C22H25N7O2 and a molecular weight of 419.49 g/mol. Its IUPAC name is [2-(4,5-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[2-(4,5-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone
PubChem CID67116460
Molecular FormulaC22H25N7O2
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC Name[2-(4,5-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone
SMILESCOc1ccc(C(=O)N2CC3CN(c4ncc(C)c(C)n4)CC3C2)c(-n2nccn2)c1
InChIInChI=1S/C22H25N7O2/c1-14-9-23-22(26-15(14)2)28-12-16-10-27(11-17(16)13-28)21(30)19-5-4-18(31-3)8-20(19)29-24-6-7-25-29/h4-9,16-17H,10-13H2,1-3H3
InChIKeyRTFABEUHAMRWQM-UHFFFAOYSA-N
XLogP1.89
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(4,5-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [2-(4,5-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone (CID 67116460) is [2-(4,5-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [2-(4,5-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [2-(4,5-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone is COc1ccc(C(=O)N2CC3CN(c4ncc(C)c(C)n4)CC3C2)c(-n2nccn2)c1.
What is the InChIKey of [2-(4,5-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is RTFABEUHAMRWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O2/c1-14-9-23-22(26-15(14)2)28-12-16-10-27(11-17(16)13-28)21(30)19-5-4-18(31-3)8-20(19)29-24-6-7-25-29/h4-9,16-17H,10-13H2,1-3H3.
What are the key properties of [2-(4,5-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone?
[2-(4,5-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 419.49 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,5-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 67116460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).