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

C16H22N4O — CID 126858119

IUPACcyclobutyl-[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESCc1cc(N2CC3CN(C(=O)C4CCC4)CC3C2)ncn1
InChIInChI=1S/C16H22N4O/c1-11-5-15(18-10-17-11)19-6-13-8-20(9-14(13)7-19)16(21)12-3-2-4-12/h5,10,12-14H,2-4,6-9H2,1H3
InChIKeyHELSSFREVCBTQY-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.48
Rot. Bonds2

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

cyclobutyl-[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (PubChem CID 126858119) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is cyclobutyl-[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
PubChem CID126858119
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Namecyclobutyl-[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESCc1cc(N2CC3CN(C(=O)C4CCC4)CC3C2)ncn1
InChIInChI=1S/C16H22N4O/c1-11-5-15(18-10-17-11)19-6-13-8-20(9-14(13)7-19)16(21)12-3-2-4-12/h5,10,12-14H,2-4,6-9H2,1H3
InChIKeyHELSSFREVCBTQY-UHFFFAOYSA-N
XLogP1.48
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyclohexyl-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108755282
1-[1-(6-methylpyrimidin-4-yl)piperidin-3-yl]ethanone
CID 63846340
[2-(6-cyclopropylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone
CID 126932633
8-methyl-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane
CID 163929188
[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 126858134
5-(5-fluoropyrimidin-2-yl)-2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126931694
(4,4-difluoropiperidin-1-yl)-[1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methanone
CID 165434671
N-(3-chlorophenyl)-2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 163350026
2-[(2-cyclopropylpyrimidin-5-yl)methyl]-5-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126931775
cyclopentyl-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122343339
[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclobutylmethanone
CID 97402596
4-(4-chloropiperidin-1-yl)-6-methylpyrimidine
CID 63388301

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The IUPAC name of cyclobutyl-[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (CID 126858119) is cyclobutyl-[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.
What is the SMILES notation for cyclobutyl-[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The canonical SMILES for cyclobutyl-[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is Cc1cc(N2CC3CN(C(=O)C4CCC4)CC3C2)ncn1.
What is the InChIKey of cyclobutyl-[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The InChIKey is HELSSFREVCBTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-11-5-15(18-10-17-11)19-6-13-8-20(9-14(13)7-19)16(21)12-3-2-4-12/h5,10,12-14H,2-4,6-9H2,1H3.
What are the key properties of cyclobutyl-[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
cyclobutyl-[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone has a molecular weight of 286.38 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is sourced from PubChem (CID 126858119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).