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

C17H27N5 — CID 126933952

IUPAC5-(5-methylpyrimidin-4-yl)-2-(2-pyrrolidin-1-ylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCc1cncnc1N1CC2CN(CCN3CCCC3)CC2C1
InChIInChI=1S/C17H27N5/c1-14-8-18-13-19-17(14)22-11-15-9-21(10-16(15)12-22)7-6-20-4-2-3-5-20/h8,13,15-16H,2-7,9-12H2,1H3
InChIKeyYYQMNOBJAJQKGG-UHFFFAOYSA-N
MW301.44 g/mol
LogP1.25
Rot. Bonds4

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

5-(5-methylpyrimidin-4-yl)-2-(2-pyrrolidin-1-ylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 126933952) has the molecular formula C17H27N5 and a molecular weight of 301.44 g/mol. Its IUPAC name is 5-(5-methylpyrimidin-4-yl)-2-(2-pyrrolidin-1-ylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-(5-methylpyrimidin-4-yl)-2-(2-pyrrolidin-1-ylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID126933952
Molecular FormulaC17H27N5
Molecular Weight301.44 g/mol
Exact Mass301.23
IUPAC Name5-(5-methylpyrimidin-4-yl)-2-(2-pyrrolidin-1-ylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCc1cncnc1N1CC2CN(CCN3CCCC3)CC2C1
InChIInChI=1S/C17H27N5/c1-14-8-18-13-19-17(14)22-11-15-9-21(10-16(15)12-22)7-6-20-4-2-3-5-20/h8,13,15-16H,2-7,9-12H2,1H3
InChIKeyYYQMNOBJAJQKGG-UHFFFAOYSA-N
XLogP1.25
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(5-methylpyrimidin-4-yl)-2-(2-pyrrolidin-1-ylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-(5-methylpyrimidin-4-yl)-2-(2-pyrrolidin-1-ylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 126933952) is 5-(5-methylpyrimidin-4-yl)-2-(2-pyrrolidin-1-ylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-(5-methylpyrimidin-4-yl)-2-(2-pyrrolidin-1-ylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-(5-methylpyrimidin-4-yl)-2-(2-pyrrolidin-1-ylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is Cc1cncnc1N1CC2CN(CCN3CCCC3)CC2C1.
What is the InChIKey of 5-(5-methylpyrimidin-4-yl)-2-(2-pyrrolidin-1-ylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is YYQMNOBJAJQKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5/c1-14-8-18-13-19-17(14)22-11-15-9-21(10-16(15)12-22)7-6-20-4-2-3-5-20/h8,13,15-16H,2-7,9-12H2,1H3.
What are the key properties of 5-(5-methylpyrimidin-4-yl)-2-(2-pyrrolidin-1-ylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
5-(5-methylpyrimidin-4-yl)-2-(2-pyrrolidin-1-ylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 301.44 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methylpyrimidin-4-yl)-2-(2-pyrrolidin-1-ylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 126933952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).