tert-butyl 4-(fluoroamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

C11H15FN4O2 — CID 174329494

IUPACtert-butyl 4-(fluoroamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ncnc(NF)c2C1
InChIInChI=1S/C11H15FN4O2/c1-11(2,3)18-10(17)16-4-7-8(5-16)13-6-14-9(7)15-12/h6H,4-5H2,1-3H3,(H,13,14,15)
InChIKeyGIHNHJXPWXSAIT-UHFFFAOYSA-N
MW254.26 g/mol
LogP2.02
Rot. Bonds1

About tert-butyl 4-(fluoroamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

tert-butyl 4-(fluoroamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 174329494) has the molecular formula C11H15FN4O2 and a molecular weight of 254.26 g/mol. Its IUPAC name is tert-butyl 4-(fluoroamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(fluoroamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID174329494
Molecular FormulaC11H15FN4O2
Molecular Weight254.26 g/mol
Exact Mass254.12
IUPAC Nametert-butyl 4-(fluoroamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ncnc(NF)c2C1
InChIInChI=1S/C11H15FN4O2/c1-11(2,3)18-10(17)16-4-7-8(5-16)13-6-14-9(7)15-12/h6H,4-5H2,1-3H3,(H,13,14,15)
InChIKeyGIHNHJXPWXSAIT-UHFFFAOYSA-N
XLogP2.02
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(fluoroamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 4-(fluoroamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 174329494) is tert-butyl 4-(fluoroamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 4-(fluoroamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 4-(fluoroamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)N1Cc2ncnc(NF)c2C1.
What is the InChIKey of tert-butyl 4-(fluoroamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is GIHNHJXPWXSAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN4O2/c1-11(2,3)18-10(17)16-4-7-8(5-16)13-6-14-9(7)15-12/h6H,4-5H2,1-3H3,(H,13,14,15).
What are the key properties of tert-butyl 4-(fluoroamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 4-(fluoroamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 254.26 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(fluoroamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 174329494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).