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

C21H15F2N3S — CID 5142315

IUPACN-(4-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine
SMILESFc1ccc(Nc2nc(SCc3ccccc3F)nc3ccccc23)cc1
InChIInChI=1S/C21H15F2N3S/c22-15-9-11-16(12-10-15)24-20-17-6-2-4-8-19(17)25-21(26-20)27-13-14-5-1-3-7-18(14)23/h1-12H,13H2,(H,24,25,26)
InChIKeyKSDGQEDLOPLSRE-UHFFFAOYSA-N
MW379.44 g/mol
LogP5.94
Rot. Bonds5

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

N-(4-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine (PubChem CID 5142315) has the molecular formula C21H15F2N3S and a molecular weight of 379.44 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine
PubChem CID5142315
Molecular FormulaC21H15F2N3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC NameN-(4-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine
SMILESFc1ccc(Nc2nc(SCc3ccccc3F)nc3ccccc23)cc1
InChIInChI=1S/C21H15F2N3S/c22-15-9-11-16(12-10-15)24-20-17-6-2-4-8-19(17)25-21(26-20)27-13-14-5-1-3-7-18(14)23/h1-12H,13H2,(H,24,25,26)
InChIKeyKSDGQEDLOPLSRE-UHFFFAOYSA-N
XLogP5.94
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.44
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine?
The IUPAC name of N-(4-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine (CID 5142315) is N-(4-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine.
What is the SMILES notation for N-(4-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine?
The canonical SMILES for N-(4-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine is Fc1ccc(Nc2nc(SCc3ccccc3F)nc3ccccc23)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine?
The InChIKey is KSDGQEDLOPLSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N3S/c22-15-9-11-16(12-10-15)24-20-17-6-2-4-8-19(17)25-21(26-20)27-13-14-5-1-3-7-18(14)23/h1-12H,13H2,(H,24,25,26).
What are the key properties of N-(4-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine?
N-(4-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine has a molecular weight of 379.44 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine is sourced from PubChem (CID 5142315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).