chempirical

Nolatrexed

C14H12N4OSCAS 147149-76-6284.34 g/mol

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NHNHNHOSN
PhenolSulfide

Properties

Molecular formula
C14H12N4OS
Molar mass
284.34 g/mol
Exact mass
284.0732 Da
Melting point
300–301 °C
logP
2.60Crippen estimate
Polar surface area
85.7 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
2

Identifiers

CAS number
147149-76-6
SMILES
Cc1ccc2[nH]c(=N)nc(O)c2c1Sc1ccncc1
InChIKey
XHWRWCSCBDLOLM-UHFFFAOYSA-N
InChI
InChI=1S/C14H12N4OS/c1-8-2-3-10-11(13(19)18-14(15)17-10)12(8)20-9-4-6-16-7-5-9/h2-7H,1H3,(H3,15,17,18,19)

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Names and synonyms

4 names
  • 4(1H)-Quinazolinone, 2-amino-6-methyl-5-(4-pyridinylthio)-
  • 2-Amino-6-methyl-5-(4-pyridinylthio)-4(1H)-quinazolinone
  • 2-Amino-6-methyl-5-(pyridin-4-ylsulfanyl)-3H-quinazolin-4-one
  • 2-Amino-6-methyl-5-pyridin-4-ylsulfanyl-1H-quinazolin-4-one

Work with Nolatrexed

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

Nolatrexed dihydrochloride152946-68-493 % similar 2-Amino-5,6-dimethyl-4(3H)-pyrimidinone3977-23-935 % similar Pterin2236-60-433 % similar 2-Amino-5-bromo-6-methyl-4-pyrimidinol6307-35-333 % similar 6,7-Dimethylpterin611-55-232 % similar 4-Hydroxy-2,5,6-triaminopyrimidine1004-75-731 % similar 8-Azaguanine134-58-730 % similar

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

Elsewhere

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