2-[(4-anilinoquinazolin-2-yl)disulfanyl]-N-phenylquinazolin-4-amine

C28H20N6S2 — CID 12994963

IUPAC2-[(4-anilinoquinazolin-2-yl)disulfanyl]-N-phenylquinazolin-4-amine
SMILESc1ccc(Nc2nc(SSc3nc(Nc4ccccc4)c4ccccc4n3)nc3ccccc23)cc1
InChIInChI=1S/C28H20N6S2/c1-3-11-19(12-4-1)29-25-21-15-7-9-17-23(21)31-27(33-25)35-36-28-32-24-18-10-8-16-22(24)26(34-28)30-20-13-5-2-6-14-20/h1-18H,(H,29,31,33)(H,30,32,34)
InChIKeyWJVOYHNMRHEHAS-UHFFFAOYSA-N
MW504.64 g/mol
LogP7.86
Rot. Bonds7

About 2-[(4-anilinoquinazolin-2-yl)disulfanyl]-N-phenylquinazolin-4-amine

2-[(4-anilinoquinazolin-2-yl)disulfanyl]-N-phenylquinazolin-4-amine (PubChem CID 12994963) has the molecular formula C28H20N6S2 and a molecular weight of 504.64 g/mol. Its IUPAC name is 2-[(4-anilinoquinazolin-2-yl)disulfanyl]-N-phenylquinazolin-4-amine.

Molecular Properties

Compound Name2-[(4-anilinoquinazolin-2-yl)disulfanyl]-N-phenylquinazolin-4-amine
PubChem CID12994963
Molecular FormulaC28H20N6S2
Molecular Weight504.64 g/mol
Exact Mass504.12
IUPAC Name2-[(4-anilinoquinazolin-2-yl)disulfanyl]-N-phenylquinazolin-4-amine
SMILESc1ccc(Nc2nc(SSc3nc(Nc4ccccc4)c4ccccc4n3)nc3ccccc23)cc1
InChIInChI=1S/C28H20N6S2/c1-3-11-19(12-4-1)29-25-21-15-7-9-17-23(21)31-27(33-25)35-36-28-32-24-18-10-8-16-22(24)26(34-28)30-20-13-5-2-6-14-20/h1-18H,(H,29,31,33)(H,30,32,34)
InChIKeyWJVOYHNMRHEHAS-UHFFFAOYSA-N
XLogP7.86
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.64
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 2-[(4-anilinoquinazolin-2-yl)disulfanyl]-N-phenylquinazolin-4-amine with MolForge

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Related Compounds

N-(4-methylphenyl)-2-methylsulfanylquinazolin-4-amine
CID 86199310
2-(4-anilinoquinazolin-2-yl)sulfanylacetamide
CID 7404920
2-(fluoromethyl)-N-phenylquinazolin-4-amine
CID 67336350
N-(4-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine
CID 5142315
2-(4-anilinoquinazolin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 7835808
2-N-(4-fluorophenyl)-4-N-phenylquinazoline-2,4-diamine;hydrochloride
CID 67720007
N-(4-fluorophenyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-amine
CID 119103715
2-(4-anilinoquinazolin-2-yl)sulfanyl-N-(2-bromophenyl)acetamide
CID 164617835
N-(4-anilinoquinazolin-2-yl)acetamide
CID 69107194
2-N-(4-chlorophenyl)-4-N-phenylquinazoline-2,4-diamine;hydrochloride
CID 67720832
2-chloro-N-(4-chlorophenyl)quinazolin-4-amine
CID 22692704
S-[4-(4-cyanoanilino)quinazolin-2-yl] cyclobutanecarbothioate
CID 175453363

Frequently Asked Questions

What is the IUPAC name of 2-[(4-anilinoquinazolin-2-yl)disulfanyl]-N-phenylquinazolin-4-amine?
The IUPAC name of 2-[(4-anilinoquinazolin-2-yl)disulfanyl]-N-phenylquinazolin-4-amine (CID 12994963) is 2-[(4-anilinoquinazolin-2-yl)disulfanyl]-N-phenylquinazolin-4-amine.
What is the SMILES notation for 2-[(4-anilinoquinazolin-2-yl)disulfanyl]-N-phenylquinazolin-4-amine?
The canonical SMILES for 2-[(4-anilinoquinazolin-2-yl)disulfanyl]-N-phenylquinazolin-4-amine is c1ccc(Nc2nc(SSc3nc(Nc4ccccc4)c4ccccc4n3)nc3ccccc23)cc1.
What is the InChIKey of 2-[(4-anilinoquinazolin-2-yl)disulfanyl]-N-phenylquinazolin-4-amine?
The InChIKey is WJVOYHNMRHEHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N6S2/c1-3-11-19(12-4-1)29-25-21-15-7-9-17-23(21)31-27(33-25)35-36-28-32-24-18-10-8-16-22(24)26(34-28)30-20-13-5-2-6-14-20/h1-18H,(H,29,31,33)(H,30,32,34).
What are the key properties of 2-[(4-anilinoquinazolin-2-yl)disulfanyl]-N-phenylquinazolin-4-amine?
2-[(4-anilinoquinazolin-2-yl)disulfanyl]-N-phenylquinazolin-4-amine has a molecular weight of 504.64 g/mol, XLogP of 7.86, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-anilinoquinazolin-2-yl)disulfanyl]-N-phenylquinazolin-4-amine is sourced from PubChem (CID 12994963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).