N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(thiophen-3-ylmethoxy)quinazolin-4-amine

C20H15ClFN3O2S — CID 5329023

IUPACN-(4-chloro-2-fluorophenyl)-6-methoxy-7-(thiophen-3-ylmethoxy)quinazolin-4-amine
SMILESCOc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCc1ccsc1
InChIInChI=1S/C20H15ClFN3O2S/c1-26-18-7-14-17(8-19(18)27-9-12-4-5-28-10-12)23-11-24-20(14)25-16-3-2-13(21)6-15(16)22/h2-8,10-11H,9H2,1H3,(H,23,24,25)
InChIKeyORADRWKXLYIOGS-UHFFFAOYSA-N
MW415.88 g/mol
LogP5.82
Rot. Bonds6

About N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(thiophen-3-ylmethoxy)quinazolin-4-amine

N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(thiophen-3-ylmethoxy)quinazolin-4-amine (PubChem CID 5329023) has the molecular formula C20H15ClFN3O2S and a molecular weight of 415.88 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(thiophen-3-ylmethoxy)quinazolin-4-amine.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-6-methoxy-7-(thiophen-3-ylmethoxy)quinazolin-4-amine
PubChem CID5329023
Molecular FormulaC20H15ClFN3O2S
Molecular Weight415.88 g/mol
Exact Mass415.06
IUPAC NameN-(4-chloro-2-fluorophenyl)-6-methoxy-7-(thiophen-3-ylmethoxy)quinazolin-4-amine
SMILESCOc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCc1ccsc1
InChIInChI=1S/C20H15ClFN3O2S/c1-26-18-7-14-17(8-19(18)27-9-12-4-5-28-10-12)23-11-24-20(14)25-16-3-2-13(21)6-15(16)22/h2-8,10-11H,9H2,1H3,(H,23,24,25)
InChIKeyORADRWKXLYIOGS-UHFFFAOYSA-N
XLogP5.82
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.88
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(thiophen-3-ylmethoxy)quinazolin-4-amine?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(thiophen-3-ylmethoxy)quinazolin-4-amine (CID 5329023) is N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(thiophen-3-ylmethoxy)quinazolin-4-amine.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(thiophen-3-ylmethoxy)quinazolin-4-amine?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(thiophen-3-ylmethoxy)quinazolin-4-amine is COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCc1ccsc1.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(thiophen-3-ylmethoxy)quinazolin-4-amine?
The InChIKey is ORADRWKXLYIOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN3O2S/c1-26-18-7-14-17(8-19(18)27-9-12-4-5-28-10-12)23-11-24-20(14)25-16-3-2-13(21)6-15(16)22/h2-8,10-11H,9H2,1H3,(H,23,24,25).
What are the key properties of N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(thiophen-3-ylmethoxy)quinazolin-4-amine?
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(thiophen-3-ylmethoxy)quinazolin-4-amine has a molecular weight of 415.88 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(thiophen-3-ylmethoxy)quinazolin-4-amine is sourced from PubChem (CID 5329023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).