N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6,7-dimethoxyquinazolin-4-amine

C23H19ClFN3O3 — CID 24737855

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6,7-dimethoxyquinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1OC
InChIInChI=1S/C23H19ClFN3O3/c1-29-21-10-17-19(11-22(21)30-2)26-13-27-23(17)28-16-6-7-20(18(24)9-16)31-12-14-4-3-5-15(25)8-14/h3-11,13H,12H2,1-2H3,(H,26,27,28)
InChIKeyNYSAXBWLXKKMCP-UHFFFAOYSA-N
MW439.87 g/mol
LogP5.76
Rot. Bonds7

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6,7-dimethoxyquinazolin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6,7-dimethoxyquinazolin-4-amine (PubChem CID 24737855) has the molecular formula C23H19ClFN3O3 and a molecular weight of 439.87 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6,7-dimethoxyquinazolin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6,7-dimethoxyquinazolin-4-amine
PubChem CID24737855
Molecular FormulaC23H19ClFN3O3
Molecular Weight439.87 g/mol
Exact Mass439.11
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6,7-dimethoxyquinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1OC
InChIInChI=1S/C23H19ClFN3O3/c1-29-21-10-17-19(11-22(21)30-2)26-13-27-23(17)28-16-6-7-20(18(24)9-16)31-12-14-4-3-5-15(25)8-14/h3-11,13H,12H2,1-2H3,(H,26,27,28)
InChIKeyNYSAXBWLXKKMCP-UHFFFAOYSA-N
XLogP5.76
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.87
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6,7-dimethoxyquinazolin-4-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6,7-dimethoxyquinazolin-4-amine (CID 24737855) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6,7-dimethoxyquinazolin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6,7-dimethoxyquinazolin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6,7-dimethoxyquinazolin-4-amine is COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1OC.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6,7-dimethoxyquinazolin-4-amine?
The InChIKey is NYSAXBWLXKKMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN3O3/c1-29-21-10-17-19(11-22(21)30-2)26-13-27-23(17)28-16-6-7-20(18(24)9-16)31-12-14-4-3-5-15(25)8-14/h3-11,13H,12H2,1-2H3,(H,26,27,28).
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6,7-dimethoxyquinazolin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6,7-dimethoxyquinazolin-4-amine has a molecular weight of 439.87 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6,7-dimethoxyquinazolin-4-amine is sourced from PubChem (CID 24737855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).