chempirical

4-[2-(2-Amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-D]pyrimidin-5-yl)ethyl]benzoic acid

C15H14N4O3CAS 137281-39-1298.30 g/mol

Open in Covalent MOL file
HNNOHOOHHNHN
Carboxylic acidPhenol

Properties

Molecular formula
C15H14N4O3
Molar mass
298.30 g/mol
Exact mass
298.1066 Da
logP
1.56Crippen estimate
Polar surface area
125.8 Ų
H-bond donors / acceptors
5 / 4
Rotatable bonds
4

Identifiers

CAS number
137281-39-1
SMILES
N=c1nc(O)c2c(CCc3ccc(C(=O)O)cc3)c[nH]c2[nH]1
InChIKey
AIZPFZIKHIJCQX-UHFFFAOYSA-N
InChI
InChI=1S/C15H14N4O3/c16-15-18-12-11(13(20)19-15)10(7-17-12)6-3-8-1-4-9(5-2-8)14(21)22/h1-2,4-5,7H,3,6H2,(H,21,22)(H4,16,17,18,19,20)

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Names and synonyms

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

Work with 4-[2-(2-Amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-D]pyrimidin-5-yl)ethyl]benzoic acid

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

Methyl 4-[2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-D]pyrimidin-5-yl)ethyl]benzoate155405-80-471 % similar Pemetrexed137281-23-360 % similar Tifolar150399-23-855 % similar Pteroic acid119-24-444 % similar 4-(2-Bromoethyl)benzoic acid52062-92-739 % similar 2-Amino-5-pyrimidinecarboxylic acid3167-50-837 % similar 4-Propylbenzoic acid2438-05-337 % similar 6-Aminonicotinic acid3167-49-536 % similar

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

Elsewhere

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