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

C12H15F3N4O2 — CID 178201014

IUPACtert-butyl 4-amino-2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc(C(F)(F)F)nc(N)c2C1
InChIInChI=1S/C12H15F3N4O2/c1-11(2,3)21-10(20)19-4-6-7(5-19)17-9(12(13,14)15)18-8(6)16/h4-5H2,1-3H3,(H2,16,17,18)
InChIKeyPPWKXORYBLVSMS-UHFFFAOYSA-N
MW304.27 g/mol
LogP2.33
Rot. Bonds

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

tert-butyl 4-amino-2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 178201014) has the molecular formula C12H15F3N4O2 and a molecular weight of 304.27 g/mol. Its IUPAC name is tert-butyl 4-amino-2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-amino-2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID178201014
Molecular FormulaC12H15F3N4O2
Molecular Weight304.27 g/mol
Exact Mass304.11
IUPAC Nametert-butyl 4-amino-2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc(C(F)(F)F)nc(N)c2C1
InChIInChI=1S/C12H15F3N4O2/c1-11(2,3)21-10(20)19-4-6-7(5-19)17-9(12(13,14)15)18-8(6)16/h4-5H2,1-3H3,(H2,16,17,18)
InChIKeyPPWKXORYBLVSMS-UHFFFAOYSA-N
XLogP2.33
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 4-amino-2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 178201014) is tert-butyl 4-amino-2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 4-amino-2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 4-amino-2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)N1Cc2nc(C(F)(F)F)nc(N)c2C1.
What is the InChIKey of tert-butyl 4-amino-2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is PPWKXORYBLVSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O2/c1-11(2,3)21-10(20)19-4-6-7(5-19)17-9(12(13,14)15)18-8(6)16/h4-5H2,1-3H3,(H2,16,17,18).
What are the key properties of tert-butyl 4-amino-2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 4-amino-2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 304.27 g/mol, XLogP of 2.33, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 178201014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).