[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-phenylthiophen-2-yl)methanone

C23H24N4OS — CID 52917963

IUPAC[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-phenylthiophen-2-yl)methanone
SMILESCc1cc(C)nc(N2CC3CN(C(=O)c4sccc4-c4ccccc4)CC3C2)n1
InChIInChI=1S/C23H24N4OS/c1-15-10-16(2)25-23(24-15)27-13-18-11-26(12-19(18)14-27)22(28)21-20(8-9-29-21)17-6-4-3-5-7-17/h3-10,18-19H,11-14H2,1-2H3
InChIKeyBVINMOXFXQBPAM-UHFFFAOYSA-N
MW404.54 g/mol
LogP4.03
Rot. Bonds3

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

[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-phenylthiophen-2-yl)methanone (PubChem CID 52917963) has the molecular formula C23H24N4OS and a molecular weight of 404.54 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]-(3-phenylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-phenylthiophen-2-yl)methanone
PubChem CID52917963
Molecular FormulaC23H24N4OS
Molecular Weight404.54 g/mol
Exact Mass404.17
IUPAC Name[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-phenylthiophen-2-yl)methanone
SMILESCc1cc(C)nc(N2CC3CN(C(=O)c4sccc4-c4ccccc4)CC3C2)n1
InChIInChI=1S/C23H24N4OS/c1-15-10-16(2)25-23(24-15)27-13-18-11-26(12-19(18)14-27)22(28)21-20(8-9-29-21)17-6-4-3-5-7-17/h3-10,18-19H,11-14H2,1-2H3
InChIKeyBVINMOXFXQBPAM-UHFFFAOYSA-N
XLogP4.03
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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]-(3-phenylthiophen-2-yl)methanone?
The IUPAC name of [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-phenylthiophen-2-yl)methanone (CID 52917963) is [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-phenylthiophen-2-yl)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]-(3-phenylthiophen-2-yl)methanone?
The canonical SMILES for [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-phenylthiophen-2-yl)methanone is Cc1cc(C)nc(N2CC3CN(C(=O)c4sccc4-c4ccccc4)CC3C2)n1.
What is the InChIKey of [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-phenylthiophen-2-yl)methanone?
The InChIKey is BVINMOXFXQBPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4OS/c1-15-10-16(2)25-23(24-15)27-13-18-11-26(12-19(18)14-27)22(28)21-20(8-9-29-21)17-6-4-3-5-7-17/h3-10,18-19H,11-14H2,1-2H3.
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]-(3-phenylthiophen-2-yl)methanone?
[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-phenylthiophen-2-yl)methanone has a molecular weight of 404.54 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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]-(3-phenylthiophen-2-yl)methanone is sourced from PubChem (CID 52917963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).