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

C15H17FN6 — CID 126933932

IUPAC5-(5-fluoropyrimidin-2-yl)-2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCc1cncnc1N1CC2CN(c3ncc(F)cn3)CC2C1
InChIInChI=1S/C15H17FN6/c1-10-2-17-9-20-14(10)21-5-11-7-22(8-12(11)6-21)15-18-3-13(16)4-19-15/h2-4,9,11-12H,5-8H2,1H3
InChIKeyNIWUBXBHXYSYSM-UHFFFAOYSA-N
MW300.34 g/mol
LogP1.29
Rot. Bonds2

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

5-(5-fluoropyrimidin-2-yl)-2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 126933932) has the molecular formula C15H17FN6 and a molecular weight of 300.34 g/mol. Its IUPAC name is 5-(5-fluoropyrimidin-2-yl)-2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-(5-fluoropyrimidin-2-yl)-2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID126933932
Molecular FormulaC15H17FN6
Molecular Weight300.34 g/mol
Exact Mass300.15
IUPAC Name5-(5-fluoropyrimidin-2-yl)-2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCc1cncnc1N1CC2CN(c3ncc(F)cn3)CC2C1
InChIInChI=1S/C15H17FN6/c1-10-2-17-9-20-14(10)21-5-11-7-22(8-12(11)6-21)15-18-3-13(16)4-19-15/h2-4,9,11-12H,5-8H2,1H3
InChIKeyNIWUBXBHXYSYSM-UHFFFAOYSA-N
XLogP1.29
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(5-fluoropyrimidin-2-yl)-2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-(5-fluoropyrimidin-2-yl)-2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 126933932) is 5-(5-fluoropyrimidin-2-yl)-2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-(5-fluoropyrimidin-2-yl)-2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-(5-fluoropyrimidin-2-yl)-2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is Cc1cncnc1N1CC2CN(c3ncc(F)cn3)CC2C1.
What is the InChIKey of 5-(5-fluoropyrimidin-2-yl)-2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is NIWUBXBHXYSYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN6/c1-10-2-17-9-20-14(10)21-5-11-7-22(8-12(11)6-21)15-18-3-13(16)4-19-15/h2-4,9,11-12H,5-8H2,1H3.
What are the key properties of 5-(5-fluoropyrimidin-2-yl)-2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
5-(5-fluoropyrimidin-2-yl)-2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 300.34 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-fluoropyrimidin-2-yl)-2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 126933932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).