5-(2-methylpyrimidin-4-yl)-2-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C17H20N4 — CID 122141943

IUPAC5-(2-methylpyrimidin-4-yl)-2-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCc1nccc(N2CC3CN(c4ccccc4)CC3C2)n1
InChIInChI=1S/C17H20N4/c1-13-18-8-7-17(19-13)21-11-14-9-20(10-15(14)12-21)16-5-3-2-4-6-16/h2-8,14-15H,9-12H2,1H3
InChIKeyNUDADGNPZYNRSV-UHFFFAOYSA-N
MW280.38 g/mol
LogP2.36
Rot. Bonds2

About 5-(2-methylpyrimidin-4-yl)-2-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

5-(2-methylpyrimidin-4-yl)-2-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 122141943) has the molecular formula C17H20N4 and a molecular weight of 280.38 g/mol. Its IUPAC name is 5-(2-methylpyrimidin-4-yl)-2-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-(2-methylpyrimidin-4-yl)-2-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID122141943
Molecular FormulaC17H20N4
Molecular Weight280.38 g/mol
Exact Mass280.17
IUPAC Name5-(2-methylpyrimidin-4-yl)-2-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCc1nccc(N2CC3CN(c4ccccc4)CC3C2)n1
InChIInChI=1S/C17H20N4/c1-13-18-8-7-17(19-13)21-11-14-9-20(10-15(14)12-21)16-5-3-2-4-6-16/h2-8,14-15H,9-12H2,1H3
InChIKeyNUDADGNPZYNRSV-UHFFFAOYSA-N
XLogP2.36
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.38
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpyrimidin-4-yl)-2-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-(2-methylpyrimidin-4-yl)-2-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 122141943) is 5-(2-methylpyrimidin-4-yl)-2-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-(2-methylpyrimidin-4-yl)-2-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-(2-methylpyrimidin-4-yl)-2-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is Cc1nccc(N2CC3CN(c4ccccc4)CC3C2)n1.
What is the InChIKey of 5-(2-methylpyrimidin-4-yl)-2-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is NUDADGNPZYNRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4/c1-13-18-8-7-17(19-13)21-11-14-9-20(10-15(14)12-21)16-5-3-2-4-6-16/h2-8,14-15H,9-12H2,1H3.
What are the key properties of 5-(2-methylpyrimidin-4-yl)-2-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
5-(2-methylpyrimidin-4-yl)-2-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 280.38 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpyrimidin-4-yl)-2-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 122141943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).