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

C21H23N7O — CID 122180336

IUPAC[(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCc1cc(C)nc(N2C[C@H]3CN(C(=O)c4ccccc4-n4nccn4)C[C@H]3C2)n1
InChIInChI=1S/C21H23N7O/c1-14-9-15(2)25-21(24-14)27-12-16-10-26(11-17(16)13-27)20(29)18-5-3-4-6-19(18)28-22-7-8-23-28/h3-9,16-17H,10-13H2,1-2H3/t16-,17+
InChIKeyLCDKKZMNYHMDCH-CALCHBBNSA-N
MW389.46 g/mol
LogP1.88
Rot. Bonds3

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

[(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 122180336) has the molecular formula C21H23N7O and a molecular weight of 389.46 g/mol. Its IUPAC name is [(3aR,6aS)-2-(4,6-dimethylpyrimidin-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[(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID122180336
Molecular FormulaC21H23N7O
Molecular Weight389.46 g/mol
Exact Mass389.20
IUPAC Name[(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCc1cc(C)nc(N2C[C@H]3CN(C(=O)c4ccccc4-n4nccn4)C[C@H]3C2)n1
InChIInChI=1S/C21H23N7O/c1-14-9-15(2)25-21(24-14)27-12-16-10-26(11-17(16)13-27)20(29)18-5-3-4-6-19(18)28-22-7-8-23-28/h3-9,16-17H,10-13H2,1-2H3/t16-,17+
InChIKeyLCDKKZMNYHMDCH-CALCHBBNSA-N
XLogP1.88
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-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 [(3aR,6aS)-2-(4,6-dimethylpyrimidin-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 [(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 122180336) is [(3aR,6aS)-2-(4,6-dimethylpyrimidin-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 [(3aR,6aS)-2-(4,6-dimethylpyrimidin-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 [(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone is Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4ccccc4-n4nccn4)C[C@H]3C2)n1.
What is the InChIKey of [(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is LCDKKZMNYHMDCH-CALCHBBNSA-N. The full InChI is InChI=1S/C21H23N7O/c1-14-9-15(2)25-21(24-14)27-12-16-10-26(11-17(16)13-27)20(29)18-5-3-4-6-19(18)28-22-7-8-23-28/h3-9,16-17H,10-13H2,1-2H3/t16-,17+.
What are the key properties of [(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(3aR,6aS)-2-(4,6-dimethylpyrimidin-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 389.46 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2-(4,6-dimethylpyrimidin-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 122180336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).