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

C22H25N7O2 — CID 67116481

IUPAC[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(2H-triazol-4-yl)phenyl]methanone
SMILESCOc1ccc(C(=O)N2CC3CN(c4nc(C)cc(C)n4)CC3C2)c(-c2cn[nH]n2)c1
InChIInChI=1S/C22H25N7O2/c1-13-6-14(2)25-22(24-13)29-11-15-9-28(10-16(15)12-29)21(30)18-5-4-17(31-3)7-19(18)20-8-23-27-26-20/h4-8,15-16H,9-12H2,1-3H3,(H,23,26,27)
InChIKeyHTGKWJJEUUKCSK-UHFFFAOYSA-N
MW419.49 g/mol
LogP2.10
Rot. Bonds4

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

[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(2H-triazol-4-yl)phenyl]methanone (PubChem CID 67116481) has the molecular formula C22H25N7O2 and a molecular weight of 419.49 g/mol. Its IUPAC name is [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(2H-triazol-4-yl)phenyl]methanone.

Molecular Properties

Compound Name[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(2H-triazol-4-yl)phenyl]methanone
PubChem CID67116481
Molecular FormulaC22H25N7O2
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC Name[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(2H-triazol-4-yl)phenyl]methanone
SMILESCOc1ccc(C(=O)N2CC3CN(c4nc(C)cc(C)n4)CC3C2)c(-c2cn[nH]n2)c1
InChIInChI=1S/C22H25N7O2/c1-13-6-14(2)25-22(24-13)29-11-15-9-28(10-16(15)12-29)21(30)18-5-4-17(31-3)7-19(18)20-8-23-27-26-20/h4-8,15-16H,9-12H2,1-3H3,(H,23,26,27)
InChIKeyHTGKWJJEUUKCSK-UHFFFAOYSA-N
XLogP2.10
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(2H-triazol-4-yl)phenyl]methanone?
The IUPAC name of [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(2H-triazol-4-yl)phenyl]methanone (CID 67116481) is [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(2H-triazol-4-yl)phenyl]methanone.
What is the SMILES notation for [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(2H-triazol-4-yl)phenyl]methanone?
The canonical SMILES for [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(2H-triazol-4-yl)phenyl]methanone is COc1ccc(C(=O)N2CC3CN(c4nc(C)cc(C)n4)CC3C2)c(-c2cn[nH]n2)c1.
What is the InChIKey of [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(2H-triazol-4-yl)phenyl]methanone?
The InChIKey is HTGKWJJEUUKCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O2/c1-13-6-14(2)25-22(24-13)29-11-15-9-28(10-16(15)12-29)21(30)18-5-4-17(31-3)7-19(18)20-8-23-27-26-20/h4-8,15-16H,9-12H2,1-3H3,(H,23,26,27).
What are the key properties of [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(2H-triazol-4-yl)phenyl]methanone?
[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(2H-triazol-4-yl)phenyl]methanone has a molecular weight of 419.49 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(2H-triazol-4-yl)phenyl]methanone is sourced from PubChem (CID 67116481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).