5-(4-Methylphenyl)sulfanylquinazoline-2,4-diamine
Basic information
- CAS
168910-32-5- Standard SMILES
Cc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1- InChIKey
UOJFGEAPSYQDIP-UHFFFAOYSA-N- Molecular formula
- C15H14N4S
- Average molar mass
- 282.4 g/mol
- Monoisotopic mass
- 282.09391764
Overview
a dihydrofolate reductase inhibitor; structure in first source
Names & identifiers
- Preferred name
- 5-(4-Methylphenyl)sulfanylquinazoline-2,4-diamine
- IUPAC
- 5-(4-methylphenyl)sulfanylquinazoline-2,4-diamine
- English name
- 5-(4-Tolylthio)-2,4-diaminoquinazoline
- Molecular formula
- C15H14N4S
- Molecular weight
- 282.36
Names & synonyms
5-(4-methylphenyl)sulfanylquinazoline-2,4-diamineRefChem:531832168910-32-55-(4-Tolylthio)-2,4-diaminoquinazoline5-(p-Tolylthio)quinazoline-2,4-diamine5-[(4-METHYLPHENYL)SULFANYL]-2,4-QUINAZOLINEDIAMINE5-[(4-methylphenyl)sulfanyl]quinazoline-2,4-diamineCHEMBL83547PD040651TQ4Maybridge3_004364K7MWS8B9KD
Show more names
5-[(4-Methylphenyl)thio]-
5-(4-Methylphenylthio)quinazoline-2,4-diamine5-[(4-Methylphenyl)thio]-2,4-quinazolinediamineOprea1_1609652,4-Quinazolinediamine, 5-[(4-methylphenyl)thio]-SCHEMBL2126685BDBM18046DTXSID80332215GW578
Database identifiers
- CAS
168910-32-5- PubChem CID
- 446245
- DTXSID
DTXSID80332215- ChEMBL
CHEMBL83547- UNII
- K7MWS8B9KD
- Nikkaji
- J694.140K
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 319
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Melting point
- 204 · 204-206°C
- Boiling point
- 583.7 · 583.7±60.0 °C(Predicted)
- Density
- 1.36 · 1.36±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer, Under inert atmosphere
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 7 · 7+-.0.10(Predicted)
- color
- White to Off-White
Chemistry & industry
Applications
UsesA quinazoline derivative use for modulating serine/threonine protein kinase function; antitumor and anti-fibrotic agents.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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