[2-(4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(1-methylsulfanylbuta-1,3-dienyl)phenyl]methanone

C23H26N4OS — CID 123188505

IUPAC[2-(4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(1-methylsulfanylbuta-1,3-dienyl)phenyl]methanone
SMILESC=CC=C(SC)c1ccccc1C(=O)N1CC2CN(c3nccc(C)n3)CC2C1
InChIInChI=1S/C23H26N4OS/c1-4-7-21(29-3)19-8-5-6-9-20(19)22(28)26-12-17-14-27(15-18(17)13-26)23-24-11-10-16(2)25-23/h4-11,17-18H,1,12-15H2,2-3H3
InChIKeyAGXBDOXNRLXUIS-UHFFFAOYSA-N
MW406.56 g/mol
LogP3.88
Rot. Bonds5

About [2-(4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(1-methylsulfanylbuta-1,3-dienyl)phenyl]methanone

[2-(4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(1-methylsulfanylbuta-1,3-dienyl)phenyl]methanone (PubChem CID 123188505) has the molecular formula C23H26N4OS and a molecular weight of 406.56 g/mol. Its IUPAC name is [2-(4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(1-methylsulfanylbuta-1,3-dienyl)phenyl]methanone.

Molecular Properties

Compound Name[2-(4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(1-methylsulfanylbuta-1,3-dienyl)phenyl]methanone
PubChem CID123188505
Molecular FormulaC23H26N4OS
Molecular Weight406.56 g/mol
Exact Mass406.18
IUPAC Name[2-(4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(1-methylsulfanylbuta-1,3-dienyl)phenyl]methanone
SMILESC=CC=C(SC)c1ccccc1C(=O)N1CC2CN(c3nccc(C)n3)CC2C1
InChIInChI=1S/C23H26N4OS/c1-4-7-21(29-3)19-8-5-6-9-20(19)22(28)26-12-17-14-27(15-18(17)13-26)23-24-11-10-16(2)25-23/h4-11,17-18H,1,12-15H2,2-3H3
InChIKeyAGXBDOXNRLXUIS-UHFFFAOYSA-N
XLogP3.88
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [2-(4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(1-methylsulfanylbuta-1,3-dienyl)phenyl]methanone with MolForge

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Related Compounds

(2,4-dimethoxyphenyl)-[2-(4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 67116445
[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-fluorophenyl)methanone
CID 52917242
[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone
CID 67116901
[2-[4,6-bis(trideuteriomethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 71470714
(1-bromonaphthalen-2-yl)-[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 67116806
1-(4-methylpyrimidin-2-yl)azetidin-3-ol
CID 63283961
[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[1-(triazol-2-yl)naphthalen-2-yl]methanone
CID 67117206
[3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]-(2-thiophen-2-ylphenyl)methanone
CID 52915434
[2-(3-chlorophenyl)phenyl]-[2-(4-methoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 52917245
(2,3-dimethoxyphenyl)-[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 67116213
[2-(2-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 67116596
[2-(6-methyl-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone
CID 67116353

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(1-methylsulfanylbuta-1,3-dienyl)phenyl]methanone?
The IUPAC name of [2-(4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(1-methylsulfanylbuta-1,3-dienyl)phenyl]methanone (CID 123188505) is [2-(4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(1-methylsulfanylbuta-1,3-dienyl)phenyl]methanone.
What is the SMILES notation for [2-(4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(1-methylsulfanylbuta-1,3-dienyl)phenyl]methanone?
The canonical SMILES for [2-(4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(1-methylsulfanylbuta-1,3-dienyl)phenyl]methanone is C=CC=C(SC)c1ccccc1C(=O)N1CC2CN(c3nccc(C)n3)CC2C1.
What is the InChIKey of [2-(4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(1-methylsulfanylbuta-1,3-dienyl)phenyl]methanone?
The InChIKey is AGXBDOXNRLXUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4OS/c1-4-7-21(29-3)19-8-5-6-9-20(19)22(28)26-12-17-14-27(15-18(17)13-26)23-24-11-10-16(2)25-23/h4-11,17-18H,1,12-15H2,2-3H3.
What are the key properties of [2-(4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(1-methylsulfanylbuta-1,3-dienyl)phenyl]methanone?
[2-(4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(1-methylsulfanylbuta-1,3-dienyl)phenyl]methanone has a molecular weight of 406.56 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(1-methylsulfanylbuta-1,3-dienyl)phenyl]methanone is sourced from PubChem (CID 123188505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).