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

C22H28N4O — CID 68578742

IUPAC(4,6-dimethylpyrimidin-5-yl)-[2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESCc1ncnc(C)c1C(=O)N1CC2CN(CCCc3ccccc3)CC2C1
InChIInChI=1S/C22H28N4O/c1-16-21(17(2)24-15-23-16)22(27)26-13-19-11-25(12-20(19)14-26)10-6-9-18-7-4-3-5-8-18/h3-5,7-8,15,19-20H,6,9-14H2,1-2H3
InChIKeyIZQYZNHSOQJYCW-UHFFFAOYSA-N
MW364.49 g/mol
LogP2.73
Rot. Bonds5

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

(4,6-dimethylpyrimidin-5-yl)-[2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (PubChem CID 68578742) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is (4,6-dimethylpyrimidin-5-yl)-[2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.

Molecular Properties

Compound Name(4,6-dimethylpyrimidin-5-yl)-[2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
PubChem CID68578742
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name(4,6-dimethylpyrimidin-5-yl)-[2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESCc1ncnc(C)c1C(=O)N1CC2CN(CCCc3ccccc3)CC2C1
InChIInChI=1S/C22H28N4O/c1-16-21(17(2)24-15-23-16)22(27)26-13-19-11-25(12-20(19)14-26)10-6-9-18-7-4-3-5-8-18/h3-5,7-8,15,19-20H,6,9-14H2,1-2H3
InChIKeyIZQYZNHSOQJYCW-UHFFFAOYSA-N
XLogP2.73
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4,6-dimethylpyrimidin-2-yl]oxy-N-carbamoylacetamide
CID 173143315
2-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3,5-dimethylbenzamide
CID 173143290
5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-1-methylpyrazole-3-carboxamide
CID 21076254
5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-6-methyl-2-pyridin-4-ylpyrimidine-4-carboxamide
CID 173143234
2-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-bromobenzamide
CID 173143270
2-(4-acetylpiperazin-1-yl)-6-methyl-5-[2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrimidine-4-carboxamide
CID 173179980
1-[3-[2-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylazetidin-1-yl]-2,2-dimethylpropan-1-one
CID 46225512
3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl-(3-fluorophenyl)carbamic acid
CID 69147469
2-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-5-ethoxy-3-methylbenzamide
CID 173143161
(4,6-dimethylpyrimidin-5-yl)-[2-[3-phenyl-3-(1-propan-2-ylsulfonylazetidin-3-yl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 24937413
[2-(3-anilinopropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,4-dimethyl-3-pyridinyl)methanone
CID 69148489
1-[4-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidin-1-yl]propan-1-one
CID 68576006

Frequently Asked Questions

What is the IUPAC name of (4,6-dimethylpyrimidin-5-yl)-[2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The IUPAC name of (4,6-dimethylpyrimidin-5-yl)-[2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (CID 68578742) is (4,6-dimethylpyrimidin-5-yl)-[2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.
What is the SMILES notation for (4,6-dimethylpyrimidin-5-yl)-[2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The canonical SMILES for (4,6-dimethylpyrimidin-5-yl)-[2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is Cc1ncnc(C)c1C(=O)N1CC2CN(CCCc3ccccc3)CC2C1.
What is the InChIKey of (4,6-dimethylpyrimidin-5-yl)-[2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The InChIKey is IZQYZNHSOQJYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O/c1-16-21(17(2)24-15-23-16)22(27)26-13-19-11-25(12-20(19)14-26)10-6-9-18-7-4-3-5-8-18/h3-5,7-8,15,19-20H,6,9-14H2,1-2H3.
What are the key properties of (4,6-dimethylpyrimidin-5-yl)-[2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
(4,6-dimethylpyrimidin-5-yl)-[2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone has a molecular weight of 364.49 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dimethylpyrimidin-5-yl)-[2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is sourced from PubChem (CID 68578742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).