chempirical

Methyl 4-[2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-D]pyrimidin-5-yl)ethyl]benzoate

C16H16N4O3CAS 155405-80-4312.33 g/mol

Open in Covalent MOL file
OONHNHNHNHO
EsterPhenol

Properties

Molecular formula
C16H16N4O3
Molar mass
312.33 g/mol
Exact mass
312.1222 Da
Melting point
above 220 °C
logP
1.65Crippen estimate
Polar surface area
114.8 Ų
H-bond donors / acceptors
4 / 5
Rotatable bonds
4

Identifiers

CAS number
155405-80-4
SMILES
COC(=O)c1ccc(CCc2c[nH]c3[nH]c(=N)nc(O)c23)cc1
InChIKey
GDEKSBCRJKAARB-UHFFFAOYSA-N
InChI
InChI=1S/C16H16N4O3/c1-23-15(22)10-5-2-9(3-6-10)4-7-11-8-18-13-12(11)14(21)20-16(17)19-13/h2-3,5-6,8H,4,7H2,1H3,(H4,17,18,19,20,21)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names
  • Benzoic acid, 4-[2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-, methyl ester
  • Benzoic acid, 4-[2-(2-amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-, methyl ester
  • 1H-Pyrrolo[2,3-d]pyrimidine, benzoic acid deriv.

Work with Methyl 4-[2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-D]pyrimidin-5-yl)ethyl]benzoate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-[2-(2-Amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-D]pyrimidin-5-yl)ethyl]benzoic acid137281-39-171 % similar Pemetrexed137281-23-355 % similar Tifolar150399-23-852 % similar Methyl 4-(hydroxymethyl)benzoate6908-41-440 % similar Ethyl 2-amino-1,4-dihydro-4-oxo-5-pyrimidinecarboxylate15400-53-038 % similar Methyl 4-(bromomethyl)benzoate2417-72-338 % similar Methyl 4-(chloromethyl)benzoate34040-64-738 % similar Methylparaben99-76-337 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook