N-(3-chloro-4-fluorophenyl)-6-(1,3-thiazol-5-yl)-8-(trifluoromethyl)quinazolin-4-amine

C18H9ClF4N4S — CID 118736874

IUPACN-(3-chloro-4-fluorophenyl)-6-(1,3-thiazol-5-yl)-8-(trifluoromethyl)quinazolin-4-amine
SMILESFc1ccc(Nc2ncnc3c(C(F)(F)F)cc(-c4cncs4)cc23)cc1Cl
InChIInChI=1S/C18H9ClF4N4S/c19-13-5-10(1-2-14(13)20)27-17-11-3-9(15-6-24-8-28-15)4-12(18(21,22)23)16(11)25-7-26-17/h1-8H,(H,25,26,27)
InChIKeyOAYVTXJSLVPLQP-UHFFFAOYSA-N
MW424.81 g/mol
LogP6.31
Rot. Bonds3

About N-(3-chloro-4-fluorophenyl)-6-(1,3-thiazol-5-yl)-8-(trifluoromethyl)quinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-6-(1,3-thiazol-5-yl)-8-(trifluoromethyl)quinazolin-4-amine (PubChem CID 118736874) has the molecular formula C18H9ClF4N4S and a molecular weight of 424.81 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-(1,3-thiazol-5-yl)-8-(trifluoromethyl)quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-6-(1,3-thiazol-5-yl)-8-(trifluoromethyl)quinazolin-4-amine
PubChem CID118736874
Molecular FormulaC18H9ClF4N4S
Molecular Weight424.81 g/mol
Exact Mass424.02
IUPAC NameN-(3-chloro-4-fluorophenyl)-6-(1,3-thiazol-5-yl)-8-(trifluoromethyl)quinazolin-4-amine
SMILESFc1ccc(Nc2ncnc3c(C(F)(F)F)cc(-c4cncs4)cc23)cc1Cl
InChIInChI=1S/C18H9ClF4N4S/c19-13-5-10(1-2-14(13)20)27-17-11-3-9(15-6-24-8-28-15)4-12(18(21,22)23)16(11)25-7-26-17/h1-8H,(H,25,26,27)
InChIKeyOAYVTXJSLVPLQP-UHFFFAOYSA-N
XLogP6.31
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.81
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-6-(1,3-thiazol-5-yl)-8-(trifluoromethyl)quinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-(1,3-thiazol-5-yl)-8-(trifluoromethyl)quinazolin-4-amine (CID 118736874) is N-(3-chloro-4-fluorophenyl)-6-(1,3-thiazol-5-yl)-8-(trifluoromethyl)quinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6-(1,3-thiazol-5-yl)-8-(trifluoromethyl)quinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-(1,3-thiazol-5-yl)-8-(trifluoromethyl)quinazolin-4-amine is Fc1ccc(Nc2ncnc3c(C(F)(F)F)cc(-c4cncs4)cc23)cc1Cl.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6-(1,3-thiazol-5-yl)-8-(trifluoromethyl)quinazolin-4-amine?
The InChIKey is OAYVTXJSLVPLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9ClF4N4S/c19-13-5-10(1-2-14(13)20)27-17-11-3-9(15-6-24-8-28-15)4-12(18(21,22)23)16(11)25-7-26-17/h1-8H,(H,25,26,27).
What are the key properties of N-(3-chloro-4-fluorophenyl)-6-(1,3-thiazol-5-yl)-8-(trifluoromethyl)quinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-6-(1,3-thiazol-5-yl)-8-(trifluoromethyl)quinazolin-4-amine has a molecular weight of 424.81 g/mol, XLogP of 6.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-6-(1,3-thiazol-5-yl)-8-(trifluoromethyl)quinazolin-4-amine is sourced from PubChem (CID 118736874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).