tert-butyl 2-amino-8,8-difluoro-5,7-dihydropyrido[4,3-d]pyrimidine-6-carboxylate

C12H16F2N4O2 — CID 171521899

IUPACtert-butyl 2-amino-8,8-difluoro-5,7-dihydropyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cnc(N)nc2C(F)(F)C1
InChIInChI=1S/C12H16F2N4O2/c1-11(2,3)20-10(19)18-5-7-4-16-9(15)17-8(7)12(13,14)6-18/h4H,5-6H2,1-3H3,(H2,15,16,17)
InChIKeyBQWJKIYGUIACOF-UHFFFAOYSA-N
MW286.28 g/mol
LogP1.90
Rot. Bonds

About tert-butyl 2-amino-8,8-difluoro-5,7-dihydropyrido[4,3-d]pyrimidine-6-carboxylate

tert-butyl 2-amino-8,8-difluoro-5,7-dihydropyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 171521899) has the molecular formula C12H16F2N4O2 and a molecular weight of 286.28 g/mol. Its IUPAC name is tert-butyl 2-amino-8,8-difluoro-5,7-dihydropyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-amino-8,8-difluoro-5,7-dihydropyrido[4,3-d]pyrimidine-6-carboxylate
PubChem CID171521899
Molecular FormulaC12H16F2N4O2
Molecular Weight286.28 g/mol
Exact Mass286.12
IUPAC Nametert-butyl 2-amino-8,8-difluoro-5,7-dihydropyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cnc(N)nc2C(F)(F)C1
InChIInChI=1S/C12H16F2N4O2/c1-11(2,3)20-10(19)18-5-7-4-16-9(15)17-8(7)12(13,14)6-18/h4H,5-6H2,1-3H3,(H2,15,16,17)
InChIKeyBQWJKIYGUIACOF-UHFFFAOYSA-N
XLogP1.90
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-8,8-difluoro-5,7-dihydropyrido[4,3-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-amino-8,8-difluoro-5,7-dihydropyrido[4,3-d]pyrimidine-6-carboxylate (CID 171521899) is tert-butyl 2-amino-8,8-difluoro-5,7-dihydropyrido[4,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-amino-8,8-difluoro-5,7-dihydropyrido[4,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-amino-8,8-difluoro-5,7-dihydropyrido[4,3-d]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)N1Cc2cnc(N)nc2C(F)(F)C1.
What is the InChIKey of tert-butyl 2-amino-8,8-difluoro-5,7-dihydropyrido[4,3-d]pyrimidine-6-carboxylate?
The InChIKey is BQWJKIYGUIACOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N4O2/c1-11(2,3)20-10(19)18-5-7-4-16-9(15)17-8(7)12(13,14)6-18/h4H,5-6H2,1-3H3,(H2,15,16,17).
What are the key properties of tert-butyl 2-amino-8,8-difluoro-5,7-dihydropyrido[4,3-d]pyrimidine-6-carboxylate?
tert-butyl 2-amino-8,8-difluoro-5,7-dihydropyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 286.28 g/mol, XLogP of 1.90, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-8,8-difluoro-5,7-dihydropyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 171521899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).