2-(3-methylphenyl)-N-(4-phenoxyphenyl)quinazolin-4-amine

C27H21N3O — CID 22310718

IUPAC2-(3-methylphenyl)-N-(4-phenoxyphenyl)quinazolin-4-amine
SMILESCc1cccc(-c2nc(Nc3ccc(Oc4ccccc4)cc3)c3ccccc3n2)c1
InChIInChI=1S/C27H21N3O/c1-19-8-7-9-20(18-19)26-29-25-13-6-5-12-24(25)27(30-26)28-21-14-16-23(17-15-21)31-22-10-3-2-4-11-22/h2-18H,1H3,(H,28,29,30)
InChIKeyMMSZQDKRZJOECF-UHFFFAOYSA-N
MW403.49 g/mol
LogP7.14
Rot. Bonds5

About 2-(3-methylphenyl)-N-(4-phenoxyphenyl)quinazolin-4-amine

2-(3-methylphenyl)-N-(4-phenoxyphenyl)quinazolin-4-amine (PubChem CID 22310718) has the molecular formula C27H21N3O and a molecular weight of 403.49 g/mol. Its IUPAC name is 2-(3-methylphenyl)-N-(4-phenoxyphenyl)quinazolin-4-amine.

Molecular Properties

Compound Name2-(3-methylphenyl)-N-(4-phenoxyphenyl)quinazolin-4-amine
PubChem CID22310718
Molecular FormulaC27H21N3O
Molecular Weight403.49 g/mol
Exact Mass403.17
IUPAC Name2-(3-methylphenyl)-N-(4-phenoxyphenyl)quinazolin-4-amine
SMILESCc1cccc(-c2nc(Nc3ccc(Oc4ccccc4)cc3)c3ccccc3n2)c1
InChIInChI=1S/C27H21N3O/c1-19-8-7-9-20(18-19)26-29-25-13-6-5-12-24(25)27(30-26)28-21-14-16-23(17-15-21)31-22-10-3-2-4-11-22/h2-18H,1H3,(H,28,29,30)
InChIKeyMMSZQDKRZJOECF-UHFFFAOYSA-N
XLogP7.14
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.49
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-N-(4-phenoxyphenyl)quinazolin-4-amine?
The IUPAC name of 2-(3-methylphenyl)-N-(4-phenoxyphenyl)quinazolin-4-amine (CID 22310718) is 2-(3-methylphenyl)-N-(4-phenoxyphenyl)quinazolin-4-amine.
What is the SMILES notation for 2-(3-methylphenyl)-N-(4-phenoxyphenyl)quinazolin-4-amine?
The canonical SMILES for 2-(3-methylphenyl)-N-(4-phenoxyphenyl)quinazolin-4-amine is Cc1cccc(-c2nc(Nc3ccc(Oc4ccccc4)cc3)c3ccccc3n2)c1.
What is the InChIKey of 2-(3-methylphenyl)-N-(4-phenoxyphenyl)quinazolin-4-amine?
The InChIKey is MMSZQDKRZJOECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O/c1-19-8-7-9-20(18-19)26-29-25-13-6-5-12-24(25)27(30-26)28-21-14-16-23(17-15-21)31-22-10-3-2-4-11-22/h2-18H,1H3,(H,28,29,30).
What are the key properties of 2-(3-methylphenyl)-N-(4-phenoxyphenyl)quinazolin-4-amine?
2-(3-methylphenyl)-N-(4-phenoxyphenyl)quinazolin-4-amine has a molecular weight of 403.49 g/mol, XLogP of 7.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-N-(4-phenoxyphenyl)quinazolin-4-amine is sourced from PubChem (CID 22310718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).