2-[4-(2,4-dimethylanilino)quinazolin-2-yl]phenol

C22H19N3O — CID 2057502

IUPAC2-[4-(2,4-dimethylanilino)quinazolin-2-yl]phenol
SMILESCc1ccc(Nc2nc(-c3ccccc3O)nc3ccccc23)c(C)c1
InChIInChI=1S/C22H19N3O/c1-14-11-12-18(15(2)13-14)23-21-16-7-3-5-9-19(16)24-22(25-21)17-8-4-6-10-20(17)26/h3-13,26H,1-2H3,(H,23,24,25)
InChIKeyIWERXCQZESBZAK-UHFFFAOYSA-N
MW341.41 g/mol
LogP5.36
Rot. Bonds3

About 2-[4-(2,4-dimethylanilino)quinazolin-2-yl]phenol

2-[4-(2,4-dimethylanilino)quinazolin-2-yl]phenol (PubChem CID 2057502) has the molecular formula C22H19N3O and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-[4-(2,4-dimethylanilino)quinazolin-2-yl]phenol.

Molecular Properties

Compound Name2-[4-(2,4-dimethylanilino)quinazolin-2-yl]phenol
PubChem CID2057502
Molecular FormulaC22H19N3O
Molecular Weight341.41 g/mol
Exact Mass341.15
IUPAC Name2-[4-(2,4-dimethylanilino)quinazolin-2-yl]phenol
SMILESCc1ccc(Nc2nc(-c3ccccc3O)nc3ccccc23)c(C)c1
InChIInChI=1S/C22H19N3O/c1-14-11-12-18(15(2)13-14)23-21-16-7-3-5-9-19(16)24-22(25-21)17-8-4-6-10-20(17)26/h3-13,26H,1-2H3,(H,23,24,25)
InChIKeyIWERXCQZESBZAK-UHFFFAOYSA-N
XLogP5.36
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.41
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dimethylanilino)quinazolin-2-yl]phenol?
The IUPAC name of 2-[4-(2,4-dimethylanilino)quinazolin-2-yl]phenol (CID 2057502) is 2-[4-(2,4-dimethylanilino)quinazolin-2-yl]phenol.
What is the SMILES notation for 2-[4-(2,4-dimethylanilino)quinazolin-2-yl]phenol?
The canonical SMILES for 2-[4-(2,4-dimethylanilino)quinazolin-2-yl]phenol is Cc1ccc(Nc2nc(-c3ccccc3O)nc3ccccc23)c(C)c1.
What is the InChIKey of 2-[4-(2,4-dimethylanilino)quinazolin-2-yl]phenol?
The InChIKey is IWERXCQZESBZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O/c1-14-11-12-18(15(2)13-14)23-21-16-7-3-5-9-19(16)24-22(25-21)17-8-4-6-10-20(17)26/h3-13,26H,1-2H3,(H,23,24,25).
What are the key properties of 2-[4-(2,4-dimethylanilino)quinazolin-2-yl]phenol?
2-[4-(2,4-dimethylanilino)quinazolin-2-yl]phenol has a molecular weight of 341.41 g/mol, XLogP of 5.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dimethylanilino)quinazolin-2-yl]phenol is sourced from PubChem (CID 2057502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).