2-[(3-chlorophenyl)methylsulfanyl]-N-(4-fluorophenyl)quinazolin-4-amine

C21H15ClFN3S — CID 3375513

IUPAC2-[(3-chlorophenyl)methylsulfanyl]-N-(4-fluorophenyl)quinazolin-4-amine
SMILESFc1ccc(Nc2nc(SCc3cccc(Cl)c3)nc3ccccc23)cc1
InChIInChI=1S/C21H15ClFN3S/c22-15-5-3-4-14(12-15)13-27-21-25-19-7-2-1-6-18(19)20(26-21)24-17-10-8-16(23)9-11-17/h1-12H,13H2,(H,24,25,26)
InChIKeyYMFGURULCPGIBC-UHFFFAOYSA-N
MW395.89 g/mol
LogP6.46
Rot. Bonds5

About 2-[(3-chlorophenyl)methylsulfanyl]-N-(4-fluorophenyl)quinazolin-4-amine

2-[(3-chlorophenyl)methylsulfanyl]-N-(4-fluorophenyl)quinazolin-4-amine (PubChem CID 3375513) has the molecular formula C21H15ClFN3S and a molecular weight of 395.89 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanyl]-N-(4-fluorophenyl)quinazolin-4-amine.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfanyl]-N-(4-fluorophenyl)quinazolin-4-amine
PubChem CID3375513
Molecular FormulaC21H15ClFN3S
Molecular Weight395.89 g/mol
Exact Mass395.07
IUPAC Name2-[(3-chlorophenyl)methylsulfanyl]-N-(4-fluorophenyl)quinazolin-4-amine
SMILESFc1ccc(Nc2nc(SCc3cccc(Cl)c3)nc3ccccc23)cc1
InChIInChI=1S/C21H15ClFN3S/c22-15-5-3-4-14(12-15)13-27-21-25-19-7-2-1-6-18(19)20(26-21)24-17-10-8-16(23)9-11-17/h1-12H,13H2,(H,24,25,26)
InChIKeyYMFGURULCPGIBC-UHFFFAOYSA-N
XLogP6.46
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.89
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chlorophenyl)-6-fluoroquinazolin-4-amine
CID 24991329
2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(2,4-difluorophenyl)-6-methylpyrimidin-4-amine
CID 2730606
N6-[2-amino-6-(3-chlorophenyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine
CID 22643208
6-Chloro-2-(methylthio)-4-phenylquinazoline
CID 700615
N-(3-chloro-4-fluorophenyl)quinazolin-4-amine
CID 725409
2-(6-Chloro-4-phenylquinazolin-2-yl)sulfanylacetonitrile
CID 2017190
(4-Chloro-phenyl)-(2-phenyl-quinazolin-4-yl)-amine
CID 10359377
N~2~-(4-chlorophenyl)-2,4-quinazolinediamine hydrochloride
CID 2953146
6-Chloro-4-phenyl-2-(prop-2-enylthio)quinazoline
CID 1925990
(4-Chlorophenyl){2-[(4-chlorophenyl)amino]quinazolin-4-yl}amine
CID 1878549
N4-Benzyl-N2-(4-chlorophenyl)quinazoline-2,4-diamine
CID 2351737
N-[(3-chlorophenyl)methyl]-2-phenylquinazolin-4-amine
CID 2452792

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-N-(4-fluorophenyl)quinazolin-4-amine?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-N-(4-fluorophenyl)quinazolin-4-amine (CID 3375513) is 2-[(3-chlorophenyl)methylsulfanyl]-N-(4-fluorophenyl)quinazolin-4-amine.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfanyl]-N-(4-fluorophenyl)quinazolin-4-amine?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanyl]-N-(4-fluorophenyl)quinazolin-4-amine is Fc1ccc(Nc2nc(SCc3cccc(Cl)c3)nc3ccccc23)cc1.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfanyl]-N-(4-fluorophenyl)quinazolin-4-amine?
The InChIKey is YMFGURULCPGIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN3S/c22-15-5-3-4-14(12-15)13-27-21-25-19-7-2-1-6-18(19)20(26-21)24-17-10-8-16(23)9-11-17/h1-12H,13H2,(H,24,25,26).
What are the key properties of 2-[(3-chlorophenyl)methylsulfanyl]-N-(4-fluorophenyl)quinazolin-4-amine?
2-[(3-chlorophenyl)methylsulfanyl]-N-(4-fluorophenyl)quinazolin-4-amine has a molecular weight of 395.89 g/mol, XLogP of 6.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylsulfanyl]-N-(4-fluorophenyl)quinazolin-4-amine is sourced from PubChem (CID 3375513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).