4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-fluoropyrimidin-2-amine

C12H18FN5 — CID 80831677

IUPAC4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-fluoropyrimidin-2-amine
SMILESNc1ncc(F)c(N2CCCN3CCCC3C2)n1
InChIInChI=1S/C12H18FN5/c13-10-7-15-12(14)16-11(10)18-6-2-5-17-4-1-3-9(17)8-18/h7,9H,1-6,8H2,(H2,14,15,16)
InChIKeyPIMRTLRSMBSPOL-UHFFFAOYSA-N
MW251.31 g/mol
LogP0.87
Rot. Bonds1

About 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-fluoropyrimidin-2-amine

4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-fluoropyrimidin-2-amine (PubChem CID 80831677) has the molecular formula C12H18FN5 and a molecular weight of 251.31 g/mol. Its IUPAC name is 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-fluoropyrimidin-2-amine.

Molecular Properties

Compound Name4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-fluoropyrimidin-2-amine
PubChem CID80831677
Molecular FormulaC12H18FN5
Molecular Weight251.31 g/mol
Exact Mass251.15
IUPAC Name4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-fluoropyrimidin-2-amine
SMILESNc1ncc(F)c(N2CCCN3CCCC3C2)n1
InChIInChI=1S/C12H18FN5/c13-10-7-15-12(14)16-11(10)18-6-2-5-17-4-1-3-9(17)8-18/h7,9H,1-6,8H2,(H2,14,15,16)
InChIKeyPIMRTLRSMBSPOL-UHFFFAOYSA-N
XLogP0.87
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-fluoropyrimidin-2-amine?
The IUPAC name of 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-fluoropyrimidin-2-amine (CID 80831677) is 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-fluoropyrimidin-2-amine.
What is the SMILES notation for 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-fluoropyrimidin-2-amine?
The canonical SMILES for 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-fluoropyrimidin-2-amine is Nc1ncc(F)c(N2CCCN3CCCC3C2)n1.
What is the InChIKey of 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-fluoropyrimidin-2-amine?
The InChIKey is PIMRTLRSMBSPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN5/c13-10-7-15-12(14)16-11(10)18-6-2-5-17-4-1-3-9(17)8-18/h7,9H,1-6,8H2,(H2,14,15,16).
What are the key properties of 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-fluoropyrimidin-2-amine?
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-fluoropyrimidin-2-amine has a molecular weight of 251.31 g/mol, XLogP of 0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-fluoropyrimidin-2-amine is sourced from PubChem (CID 80831677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).