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

C18H23FN6 — CID 126932370

IUPAC2-(6-tert-butylpyrimidin-4-yl)-5-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC(C)(C)c1cc(N2CC3CN(c4ncc(F)cn4)CC3C2)ncn1
InChIInChI=1S/C18H23FN6/c1-18(2,3)15-4-16(23-11-22-15)24-7-12-9-25(10-13(12)8-24)17-20-5-14(19)6-21-17/h4-6,11-13H,7-10H2,1-3H3
InChIKeyAOYSXOQAJPPCNN-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.28
Rot. Bonds2

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

2-(6-tert-butylpyrimidin-4-yl)-5-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 126932370) has the molecular formula C18H23FN6 and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-(6-tert-butylpyrimidin-4-yl)-5-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name2-(6-tert-butylpyrimidin-4-yl)-5-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID126932370
Molecular FormulaC18H23FN6
Molecular Weight342.42 g/mol
Exact Mass342.20
IUPAC Name2-(6-tert-butylpyrimidin-4-yl)-5-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC(C)(C)c1cc(N2CC3CN(c4ncc(F)cn4)CC3C2)ncn1
InChIInChI=1S/C18H23FN6/c1-18(2,3)15-4-16(23-11-22-15)24-7-12-9-25(10-13(12)8-24)17-20-5-14(19)6-21-17/h4-6,11-13H,7-10H2,1-3H3
InChIKeyAOYSXOQAJPPCNN-UHFFFAOYSA-N
XLogP2.28
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(6-tert-butylpyrimidin-4-yl)-5-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 2-(6-tert-butylpyrimidin-4-yl)-5-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 126932370) is 2-(6-tert-butylpyrimidin-4-yl)-5-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 2-(6-tert-butylpyrimidin-4-yl)-5-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 2-(6-tert-butylpyrimidin-4-yl)-5-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CC(C)(C)c1cc(N2CC3CN(c4ncc(F)cn4)CC3C2)ncn1.
What is the InChIKey of 2-(6-tert-butylpyrimidin-4-yl)-5-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is AOYSXOQAJPPCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN6/c1-18(2,3)15-4-16(23-11-22-15)24-7-12-9-25(10-13(12)8-24)17-20-5-14(19)6-21-17/h4-6,11-13H,7-10H2,1-3H3.
What are the key properties of 2-(6-tert-butylpyrimidin-4-yl)-5-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
2-(6-tert-butylpyrimidin-4-yl)-5-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 342.42 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-tert-butylpyrimidin-4-yl)-5-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 126932370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).