N-[4-(4-chlorophenoxy)phenyl]-2-(3-methylphenyl)quinazolin-4-amine

C27H20ClN3O — CID 4190081

IUPACN-[4-(4-chlorophenoxy)phenyl]-2-(3-methylphenyl)quinazolin-4-amine
SMILESCc1cccc(-c2nc(Nc3ccc(Oc4ccc(Cl)cc4)cc3)c3ccccc3n2)c1
InChIInChI=1S/C27H20ClN3O/c1-18-5-4-6-19(17-18)26-30-25-8-3-2-7-24(25)27(31-26)29-21-11-15-23(16-12-21)32-22-13-9-20(28)10-14-22/h2-17H,1H3,(H,29,30,31)
InChIKeyXABYUBMDNAZCSI-UHFFFAOYSA-N
MW437.93 g/mol
LogP7.79
Rot. Bonds5

About N-[4-(4-chlorophenoxy)phenyl]-2-(3-methylphenyl)quinazolin-4-amine

N-[4-(4-chlorophenoxy)phenyl]-2-(3-methylphenyl)quinazolin-4-amine (PubChem CID 4190081) has the molecular formula C27H20ClN3O and a molecular weight of 437.93 g/mol. Its IUPAC name is N-[4-(4-chlorophenoxy)phenyl]-2-(3-methylphenyl)quinazolin-4-amine.

Molecular Properties

Compound NameN-[4-(4-chlorophenoxy)phenyl]-2-(3-methylphenyl)quinazolin-4-amine
PubChem CID4190081
Molecular FormulaC27H20ClN3O
Molecular Weight437.93 g/mol
Exact Mass437.13
IUPAC NameN-[4-(4-chlorophenoxy)phenyl]-2-(3-methylphenyl)quinazolin-4-amine
SMILESCc1cccc(-c2nc(Nc3ccc(Oc4ccc(Cl)cc4)cc3)c3ccccc3n2)c1
InChIInChI=1S/C27H20ClN3O/c1-18-5-4-6-19(17-18)26-30-25-8-3-2-7-24(25)27(31-26)29-21-11-15-23(16-12-21)32-22-13-9-20(28)10-14-22/h2-17H,1H3,(H,29,30,31)
InChIKeyXABYUBMDNAZCSI-UHFFFAOYSA-N
XLogP7.79
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.93
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenoxy)phenyl]-2-(3-methylphenyl)quinazolin-4-amine?
The IUPAC name of N-[4-(4-chlorophenoxy)phenyl]-2-(3-methylphenyl)quinazolin-4-amine (CID 4190081) is N-[4-(4-chlorophenoxy)phenyl]-2-(3-methylphenyl)quinazolin-4-amine.
What is the SMILES notation for N-[4-(4-chlorophenoxy)phenyl]-2-(3-methylphenyl)quinazolin-4-amine?
The canonical SMILES for N-[4-(4-chlorophenoxy)phenyl]-2-(3-methylphenyl)quinazolin-4-amine is Cc1cccc(-c2nc(Nc3ccc(Oc4ccc(Cl)cc4)cc3)c3ccccc3n2)c1.
What is the InChIKey of N-[4-(4-chlorophenoxy)phenyl]-2-(3-methylphenyl)quinazolin-4-amine?
The InChIKey is XABYUBMDNAZCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN3O/c1-18-5-4-6-19(17-18)26-30-25-8-3-2-7-24(25)27(31-26)29-21-11-15-23(16-12-21)32-22-13-9-20(28)10-14-22/h2-17H,1H3,(H,29,30,31).
What are the key properties of N-[4-(4-chlorophenoxy)phenyl]-2-(3-methylphenyl)quinazolin-4-amine?
N-[4-(4-chlorophenoxy)phenyl]-2-(3-methylphenyl)quinazolin-4-amine has a molecular weight of 437.93 g/mol, XLogP of 7.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenoxy)phenyl]-2-(3-methylphenyl)quinazolin-4-amine is sourced from PubChem (CID 4190081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).