tert-butyl 2-chloro-4-(fluoroamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

C11H14ClFN4O2 — CID 174329492

IUPACtert-butyl 2-chloro-4-(fluoroamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc(Cl)nc(NF)c2C1
InChIInChI=1S/C11H14ClFN4O2/c1-11(2,3)19-10(18)17-4-6-7(5-17)14-9(12)15-8(6)16-13/h4-5H2,1-3H3,(H,14,15,16)
InChIKeyLFVOWORFXKQHMY-UHFFFAOYSA-N
MW288.71 g/mol
LogP2.68
Rot. Bonds1

About tert-butyl 2-chloro-4-(fluoroamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

tert-butyl 2-chloro-4-(fluoroamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 174329492) has the molecular formula C11H14ClFN4O2 and a molecular weight of 288.71 g/mol. Its IUPAC name is tert-butyl 2-chloro-4-(fluoroamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-chloro-4-(fluoroamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID174329492
Molecular FormulaC11H14ClFN4O2
Molecular Weight288.71 g/mol
Exact Mass288.08
IUPAC Nametert-butyl 2-chloro-4-(fluoroamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc(Cl)nc(NF)c2C1
InChIInChI=1S/C11H14ClFN4O2/c1-11(2,3)19-10(18)17-4-6-7(5-17)14-9(12)15-8(6)16-13/h4-5H2,1-3H3,(H,14,15,16)
InChIKeyLFVOWORFXKQHMY-UHFFFAOYSA-N
XLogP2.68
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.71
LogP ≤ 52.68
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 2-chloro-4-(fluoroamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-chloro-4-(fluoroamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 174329492) is tert-butyl 2-chloro-4-(fluoroamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-chloro-4-(fluoroamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-chloro-4-(fluoroamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)N1Cc2nc(Cl)nc(NF)c2C1.
What is the InChIKey of tert-butyl 2-chloro-4-(fluoroamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is LFVOWORFXKQHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClFN4O2/c1-11(2,3)19-10(18)17-4-6-7(5-17)14-9(12)15-8(6)16-13/h4-5H2,1-3H3,(H,14,15,16).
What are the key properties of tert-butyl 2-chloro-4-(fluoroamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 2-chloro-4-(fluoroamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 288.71 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-4-(fluoroamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 174329492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).