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

C17H21FN6 — CID 154581621

IUPAC5-(6-ethyl-5-fluoropyrimidin-4-yl)-2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCCc1ncnc(N2CC3CN(c4ncncc4C)CC3C2)c1F
InChIInChI=1S/C17H21FN6/c1-3-14-15(18)17(22-10-20-14)24-7-12-5-23(6-13(12)8-24)16-11(2)4-19-9-21-16/h4,9-10,12-13H,3,5-8H2,1-2H3
InChIKeyIGUXZZASDRRXBE-UHFFFAOYSA-N
MW328.40 g/mol
LogP1.85
Rot. Bonds3

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

5-(6-ethyl-5-fluoropyrimidin-4-yl)-2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 154581621) has the molecular formula C17H21FN6 and a molecular weight of 328.40 g/mol. Its IUPAC name is 5-(6-ethyl-5-fluoropyrimidin-4-yl)-2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-(6-ethyl-5-fluoropyrimidin-4-yl)-2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID154581621
Molecular FormulaC17H21FN6
Molecular Weight328.40 g/mol
Exact Mass328.18
IUPAC Name5-(6-ethyl-5-fluoropyrimidin-4-yl)-2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCCc1ncnc(N2CC3CN(c4ncncc4C)CC3C2)c1F
InChIInChI=1S/C17H21FN6/c1-3-14-15(18)17(22-10-20-14)24-7-12-5-23(6-13(12)8-24)16-11(2)4-19-9-21-16/h4,9-10,12-13H,3,5-8H2,1-2H3
InChIKeyIGUXZZASDRRXBE-UHFFFAOYSA-N
XLogP1.85
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(6-ethyl-5-fluoropyrimidin-4-yl)-2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-(6-ethyl-5-fluoropyrimidin-4-yl)-2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 154581621) is 5-(6-ethyl-5-fluoropyrimidin-4-yl)-2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-(6-ethyl-5-fluoropyrimidin-4-yl)-2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-(6-ethyl-5-fluoropyrimidin-4-yl)-2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CCc1ncnc(N2CC3CN(c4ncncc4C)CC3C2)c1F.
What is the InChIKey of 5-(6-ethyl-5-fluoropyrimidin-4-yl)-2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is IGUXZZASDRRXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN6/c1-3-14-15(18)17(22-10-20-14)24-7-12-5-23(6-13(12)8-24)16-11(2)4-19-9-21-16/h4,9-10,12-13H,3,5-8H2,1-2H3.
What are the key properties of 5-(6-ethyl-5-fluoropyrimidin-4-yl)-2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
5-(6-ethyl-5-fluoropyrimidin-4-yl)-2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 328.40 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-ethyl-5-fluoropyrimidin-4-yl)-2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 154581621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).