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

C23H27N7O2 — CID 67116214

IUPAC[5-methoxy-2-(triazol-2-yl)phenyl]-[2-(4,5,6-trimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESCOc1ccc(-n2nccn2)c(C(=O)N2CC3CN(c4nc(C)c(C)c(C)n4)CC3C2)c1
InChIInChI=1S/C23H27N7O2/c1-14-15(2)26-23(27-16(14)3)29-12-17-10-28(11-18(17)13-29)22(31)20-9-19(32-4)5-6-21(20)30-24-7-8-25-30/h5-9,17-18H,10-13H2,1-4H3
InChIKeyCRGMVRBMYZLLKD-UHFFFAOYSA-N
MW433.52 g/mol
LogP2.20
Rot. Bonds4

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

[5-methoxy-2-(triazol-2-yl)phenyl]-[2-(4,5,6-trimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (PubChem CID 67116214) has the molecular formula C23H27N7O2 and a molecular weight of 433.52 g/mol. Its IUPAC name is [5-methoxy-2-(triazol-2-yl)phenyl]-[2-(4,5,6-trimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.

Molecular Properties

Compound Name[5-methoxy-2-(triazol-2-yl)phenyl]-[2-(4,5,6-trimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
PubChem CID67116214
Molecular FormulaC23H27N7O2
Molecular Weight433.52 g/mol
Exact Mass433.22
IUPAC Name[5-methoxy-2-(triazol-2-yl)phenyl]-[2-(4,5,6-trimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESCOc1ccc(-n2nccn2)c(C(=O)N2CC3CN(c4nc(C)c(C)c(C)n4)CC3C2)c1
InChIInChI=1S/C23H27N7O2/c1-14-15(2)26-23(27-16(14)3)29-12-17-10-28(11-18(17)13-29)22(31)20-9-19(32-4)5-6-21(20)30-24-7-8-25-30/h5-9,17-18H,10-13H2,1-4H3
InChIKeyCRGMVRBMYZLLKD-UHFFFAOYSA-N
XLogP2.20
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [5-methoxy-2-(triazol-2-yl)phenyl]-[2-(4,5,6-trimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The IUPAC name of [5-methoxy-2-(triazol-2-yl)phenyl]-[2-(4,5,6-trimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (CID 67116214) is [5-methoxy-2-(triazol-2-yl)phenyl]-[2-(4,5,6-trimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.
What is the SMILES notation for [5-methoxy-2-(triazol-2-yl)phenyl]-[2-(4,5,6-trimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The canonical SMILES for [5-methoxy-2-(triazol-2-yl)phenyl]-[2-(4,5,6-trimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is COc1ccc(-n2nccn2)c(C(=O)N2CC3CN(c4nc(C)c(C)c(C)n4)CC3C2)c1.
What is the InChIKey of [5-methoxy-2-(triazol-2-yl)phenyl]-[2-(4,5,6-trimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The InChIKey is CRGMVRBMYZLLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O2/c1-14-15(2)26-23(27-16(14)3)29-12-17-10-28(11-18(17)13-29)22(31)20-9-19(32-4)5-6-21(20)30-24-7-8-25-30/h5-9,17-18H,10-13H2,1-4H3.
What are the key properties of [5-methoxy-2-(triazol-2-yl)phenyl]-[2-(4,5,6-trimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
[5-methoxy-2-(triazol-2-yl)phenyl]-[2-(4,5,6-trimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone has a molecular weight of 433.52 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxy-2-(triazol-2-yl)phenyl]-[2-(4,5,6-trimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is sourced from PubChem (CID 67116214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).