2-benzyl-5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C21H28N4 — CID 126932591

IUPAC2-benzyl-5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC(C)(C)c1cc(N2CC3CN(Cc4ccccc4)CC3C2)ncn1
InChIInChI=1S/C21H28N4/c1-21(2,3)19-9-20(23-15-22-19)25-13-17-11-24(12-18(17)14-25)10-16-7-5-4-6-8-16/h4-9,15,17-18H,10-14H2,1-3H3
InChIKeyOSDYWNLPUPGSBG-UHFFFAOYSA-N
MW336.48 g/mol
LogP3.34
Rot. Bonds3

About 2-benzyl-5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

2-benzyl-5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 126932591) has the molecular formula C21H28N4 and a molecular weight of 336.48 g/mol. Its IUPAC name is 2-benzyl-5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name2-benzyl-5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID126932591
Molecular FormulaC21H28N4
Molecular Weight336.48 g/mol
Exact Mass336.23
IUPAC Name2-benzyl-5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC(C)(C)c1cc(N2CC3CN(Cc4ccccc4)CC3C2)ncn1
InChIInChI=1S/C21H28N4/c1-21(2,3)19-9-20(23-15-22-19)25-13-17-11-24(12-18(17)14-25)10-16-7-5-4-6-8-16/h4-9,15,17-18H,10-14H2,1-3H3
InChIKeyOSDYWNLPUPGSBG-UHFFFAOYSA-N
XLogP3.34
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-5-methyl-1,3,4-thiadiazole
CID 126932481
5-(6-tert-butylpyrimidin-4-yl)-2-[(3-methyltriazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126932492
5-(6-tert-butylpyrimidin-4-yl)-2-[(1-methyltriazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126932493
6-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-methylpyrimidin-4-one
CID 126932448
3-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 126932529
3-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 126932495
5-(6-tert-butylpyrimidin-4-yl)-2-[2-(methoxymethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126932561
2-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 126932438
2-[(2-cyclopropylpyrimidin-5-yl)methyl]-5-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126931775
4-[2-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5,6-dimethylpyrrolo[3,2-d]pyrimidine
CID 126932605
4-[[5-(6-cyclobutylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzonitrile
CID 126933710
2-benzyl-5-(6-pyridin-2-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 91812123

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 2-benzyl-5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 126932591) is 2-benzyl-5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 2-benzyl-5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 2-benzyl-5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CC(C)(C)c1cc(N2CC3CN(Cc4ccccc4)CC3C2)ncn1.
What is the InChIKey of 2-benzyl-5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is OSDYWNLPUPGSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4/c1-21(2,3)19-9-20(23-15-22-19)25-13-17-11-24(12-18(17)14-25)10-16-7-5-4-6-8-16/h4-9,15,17-18H,10-14H2,1-3H3.
What are the key properties of 2-benzyl-5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
2-benzyl-5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 336.48 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 126932591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).