CAS 869198-95-8|tert-butyl 2-amino-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine-6-carboxylate|tert-butyl 2-amino-5H,7H,8H-pyrido[4,3-d]pyrimidine-6-carboxylate|tert-butyl 2-amino-5H,6H,7H,8H-pyrido[4,3-d]pyr...

General Information

Structure

Molecular Formula

C₁₂H₁₈N₄O₂

Molecular Mass

250.29692

Exact Mass

250.14297584

Charge

InChI

InChI=1S/C12H18N4O2/c1-12(2,3)18-11(17)16-5-4-9-8(7-16)6-14-10(13)15-9/h6H,4-5,7H2,1-3H3,(H2,13,14,15)

InChIKey

PGNLVGKPNUNOJE-UHFFFAOYSA-N

Canonic Smiles

O=C(N1CCc2c(C1)cnc(n2)N)OC(C)(C)C

Isomeric Smiles

C(=O)(N1Cc2c(nc(nc2)N)CC1)OC(C)(C)C

Calculated Properties

JChem

Acid pKa

16.48398

H Acceptors

H Donor

LogD (pH = 5.5)

0.80952203

LogD (pH = 7.4)

0.8108326

Log P

0.81084937

Molar Refractivity

68.3436

Polarizability

25.616045

Polar Surface Area

81.34

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

tert-butyl 2-amino-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine-6-carboxylatetert-Butyl 2-amino-7,8-dihydropyrido-[4,3-d]pyrimidine-6(5H)-carboxylate6-Boc-2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidinetert-butyl 2-amino-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxylate

IUPAC Traditional name

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

IUPAC name

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

Names and Identifiers

Registration numbers

MDL Number

MFCD08447402

PubChem SID

162047901

CAS Number

869198-95-8