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

C21H15ClFN3S — CID 3375512

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-N-(4-fluorophenyl)quinazolin-4-amine
SMILESFc1ccc(Nc2nc(SCc3ccc(Cl)cc3)nc3ccccc23)cc1
InChIInChI=1S/C21H15ClFN3S/c22-15-7-5-14(6-8-15)13-27-21-25-19-4-2-1-3-18(19)20(26-21)24-17-11-9-16(23)10-12-17/h1-12H,13H2,(H,24,25,26)
InChIKeyNHKRRFBBJHWNMT-UHFFFAOYSA-N
MW395.89 g/mol
LogP6.46
Rot. Bonds5

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

2-[(4-chlorophenyl)methylsulfanyl]-N-(4-fluorophenyl)quinazolin-4-amine (PubChem CID 3375512) has the molecular formula C21H15ClFN3S and a molecular weight of 395.89 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-N-(4-fluorophenyl)quinazolin-4-amine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-N-(4-fluorophenyl)quinazolin-4-amine
PubChem CID3375512
Molecular FormulaC21H15ClFN3S
Molecular Weight395.89 g/mol
Exact Mass395.07
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-N-(4-fluorophenyl)quinazolin-4-amine
SMILESFc1ccc(Nc2nc(SCc3ccc(Cl)cc3)nc3ccccc23)cc1
InChIInChI=1S/C21H15ClFN3S/c22-15-7-5-14(6-8-15)13-27-21-25-19-4-2-1-3-18(19)20(26-21)24-17-11-9-16(23)10-12-17/h1-12H,13H2,(H,24,25,26)
InChIKeyNHKRRFBBJHWNMT-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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-(4-fluorophenyl)quinazolin-4-amine?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-(4-fluorophenyl)quinazolin-4-amine (CID 3375512) is 2-[(4-chlorophenyl)methylsulfanyl]-N-(4-fluorophenyl)quinazolin-4-amine.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-N-(4-fluorophenyl)quinazolin-4-amine?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-N-(4-fluorophenyl)quinazolin-4-amine is Fc1ccc(Nc2nc(SCc3ccc(Cl)cc3)nc3ccccc23)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-N-(4-fluorophenyl)quinazolin-4-amine?
The InChIKey is NHKRRFBBJHWNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN3S/c22-15-7-5-14(6-8-15)13-27-21-25-19-4-2-1-3-18(19)20(26-21)24-17-11-9-16(23)10-12-17/h1-12H,13H2,(H,24,25,26).
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-N-(4-fluorophenyl)quinazolin-4-amine?
2-[(4-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-[(4-chlorophenyl)methylsulfanyl]-N-(4-fluorophenyl)quinazolin-4-amine is sourced from PubChem (CID 3375512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).