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

C21H23N7O3 — CID 52917612

IUPAC[2-(4,6-dimethoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCOc1cc(OC)nc(N2CC3CN(C(=O)c4ccccc4-n4nccn4)CC3C2)n1
InChIInChI=1S/C21H23N7O3/c1-30-18-9-19(31-2)25-21(24-18)27-12-14-10-26(11-15(14)13-27)20(29)16-5-3-4-6-17(16)28-22-7-8-23-28/h3-9,14-15H,10-13H2,1-2H3
InChIKeyVRZVSWGMJWLACF-UHFFFAOYSA-N
MW421.46 g/mol
LogP1.28
Rot. Bonds5

About [2-(4,6-dimethoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[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]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 52917612) has the molecular formula C21H23N7O3 and a molecular weight of 421.46 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]-[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]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID52917612
Molecular FormulaC21H23N7O3
Molecular Weight421.46 g/mol
Exact Mass421.19
IUPAC Name[2-(4,6-dimethoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCOc1cc(OC)nc(N2CC3CN(C(=O)c4ccccc4-n4nccn4)CC3C2)n1
InChIInChI=1S/C21H23N7O3/c1-30-18-9-19(31-2)25-21(24-18)27-12-14-10-26(11-15(14)13-27)20(29)16-5-3-4-6-17(16)28-22-7-8-23-28/h3-9,14-15H,10-13H2,1-2H3
InChIKeyVRZVSWGMJWLACF-UHFFFAOYSA-N
XLogP1.28
TPSA98.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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]-[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]-[2-(triazol-2-yl)phenyl]methanone (CID 52917612) is [2-(4,6-dimethoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[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]-[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]-[2-(triazol-2-yl)phenyl]methanone is COc1cc(OC)nc(N2CC3CN(C(=O)c4ccccc4-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]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is VRZVSWGMJWLACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O3/c1-30-18-9-19(31-2)25-21(24-18)27-12-14-10-26(11-15(14)13-27)20(29)16-5-3-4-6-17(16)28-22-7-8-23-28/h3-9,14-15H,10-13H2,1-2H3.
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]-[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]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 421.46 g/mol, XLogP of 1.28, 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]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 52917612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).