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

C22H26N8O2 — CID 52917815

IUPAC[2-[2-(dimethylamino)-6-methoxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCOc1cc(N2CC3CN(C(=O)c4ccccc4-n4nccn4)CC3C2)nc(N(C)C)n1
InChIInChI=1S/C22H26N8O2/c1-27(2)22-25-19(10-20(26-22)32-3)28-11-15-13-29(14-16(15)12-28)21(31)17-6-4-5-7-18(17)30-23-8-9-24-30/h4-10,15-16H,11-14H2,1-3H3
InChIKeyJCZKDUWJCWYWSC-UHFFFAOYSA-N
MW434.50 g/mol
LogP1.34
Rot. Bonds5

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

[2-[2-(dimethylamino)-6-methoxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 52917815) has the molecular formula C22H26N8O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is [2-[2-(dimethylamino)-6-methoxypyrimidin-4-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-[2-(dimethylamino)-6-methoxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID52917815
Molecular FormulaC22H26N8O2
Molecular Weight434.50 g/mol
Exact Mass434.22
IUPAC Name[2-[2-(dimethylamino)-6-methoxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCOc1cc(N2CC3CN(C(=O)c4ccccc4-n4nccn4)CC3C2)nc(N(C)C)n1
InChIInChI=1S/C22H26N8O2/c1-27(2)22-25-19(10-20(26-22)32-3)28-11-15-13-29(14-16(15)12-28)21(31)17-6-4-5-7-18(17)30-23-8-9-24-30/h4-10,15-16H,11-14H2,1-3H3
InChIKeyJCZKDUWJCWYWSC-UHFFFAOYSA-N
XLogP1.34
TPSA92.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(dimethylamino)-6-methoxypyrimidin-4-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-[2-(dimethylamino)-6-methoxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 52917815) is [2-[2-(dimethylamino)-6-methoxypyrimidin-4-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-[2-(dimethylamino)-6-methoxypyrimidin-4-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-[2-(dimethylamino)-6-methoxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone is COc1cc(N2CC3CN(C(=O)c4ccccc4-n4nccn4)CC3C2)nc(N(C)C)n1.
What is the InChIKey of [2-[2-(dimethylamino)-6-methoxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is JCZKDUWJCWYWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O2/c1-27(2)22-25-19(10-20(26-22)32-3)28-11-15-13-29(14-16(15)12-28)21(31)17-6-4-5-7-18(17)30-23-8-9-24-30/h4-10,15-16H,11-14H2,1-3H3.
What are the key properties of [2-[2-(dimethylamino)-6-methoxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone?
[2-[2-(dimethylamino)-6-methoxypyrimidin-4-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 434.50 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(dimethylamino)-6-methoxypyrimidin-4-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 52917815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).