2-[[4-(4-methoxyanilino)quinazolin-2-yl]amino]-4-methylphenol

C22H20N4O2 — CID 71691173

IUPAC2-[[4-(4-methoxyanilino)quinazolin-2-yl]amino]-4-methylphenol
SMILESCOc1ccc(Nc2nc(Nc3cc(C)ccc3O)nc3ccccc23)cc1
InChIInChI=1S/C22H20N4O2/c1-14-7-12-20(27)19(13-14)25-22-24-18-6-4-3-5-17(18)21(26-22)23-15-8-10-16(28-2)11-9-15/h3-13,27H,1-2H3,(H2,23,24,25,26)
InChIKeyXUBLDHZAQHDKTE-UHFFFAOYSA-N
MW372.43 g/mol
LogP5.14
Rot. Bonds5

About 2-[[4-(4-methoxyanilino)quinazolin-2-yl]amino]-4-methylphenol

2-[[4-(4-methoxyanilino)quinazolin-2-yl]amino]-4-methylphenol (PubChem CID 71691173) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 2-[[4-(4-methoxyanilino)quinazolin-2-yl]amino]-4-methylphenol.

Molecular Properties

Compound Name2-[[4-(4-methoxyanilino)quinazolin-2-yl]amino]-4-methylphenol
PubChem CID71691173
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Name2-[[4-(4-methoxyanilino)quinazolin-2-yl]amino]-4-methylphenol
SMILESCOc1ccc(Nc2nc(Nc3cc(C)ccc3O)nc3ccccc23)cc1
InChIInChI=1S/C22H20N4O2/c1-14-7-12-20(27)19(13-14)25-22-24-18-6-4-3-5-17(18)21(26-22)23-15-8-10-16(28-2)11-9-15/h3-13,27H,1-2H3,(H2,23,24,25,26)
InChIKeyXUBLDHZAQHDKTE-UHFFFAOYSA-N
XLogP5.14
TPSA79.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.43
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(4-methoxyanilino)quinazolin-2-yl]amino]phenol
CID 54556640
2-N-(2,3-dimethylphenyl)-4-N-(4-methoxyphenyl)quinazoline-2,4-diamine
CID 71691168
4-methyl-2-[[4-[(4-methylphenyl)methylamino]quinazolin-2-yl]amino]phenol
CID 71690802
2-N-(3-chloro-2-methylphenyl)-4-N-(4-methoxyphenyl)quinazoline-2,4-diamine
CID 71691183
2-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine
CID 50947631
3-[[4-(4-methoxyanilino)quinazolin-2-yl]amino]benzoic acid
CID 71691164
4-methyl-2-[[4-(thiophen-2-ylmethylamino)quinazolin-2-yl]amino]phenol
CID 91963559
2-N-(3-methylphenyl)-4-N-phenylquinazoline-2,4-diamine
CID 71690518
2-N-[4-(2-methoxyethoxy)phenyl]-4-N-(4-methoxyphenyl)quinazoline-2,4-diamine;hydrochloride
CID 67725035
2-N-(4-chloro-2-methylphenyl)-4-N-(4-methylphenyl)quinazoline-2,4-diamine
CID 71690634
2-N-methyl-4-N-(4-methylphenyl)quinazoline-2,4-diamine
CID 80761758
2-[[4-(4-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenol
CID 3284100

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyanilino)quinazolin-2-yl]amino]-4-methylphenol?
The IUPAC name of 2-[[4-(4-methoxyanilino)quinazolin-2-yl]amino]-4-methylphenol (CID 71691173) is 2-[[4-(4-methoxyanilino)quinazolin-2-yl]amino]-4-methylphenol.
What is the SMILES notation for 2-[[4-(4-methoxyanilino)quinazolin-2-yl]amino]-4-methylphenol?
The canonical SMILES for 2-[[4-(4-methoxyanilino)quinazolin-2-yl]amino]-4-methylphenol is COc1ccc(Nc2nc(Nc3cc(C)ccc3O)nc3ccccc23)cc1.
What is the InChIKey of 2-[[4-(4-methoxyanilino)quinazolin-2-yl]amino]-4-methylphenol?
The InChIKey is XUBLDHZAQHDKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2/c1-14-7-12-20(27)19(13-14)25-22-24-18-6-4-3-5-17(18)21(26-22)23-15-8-10-16(28-2)11-9-15/h3-13,27H,1-2H3,(H2,23,24,25,26).
What are the key properties of 2-[[4-(4-methoxyanilino)quinazolin-2-yl]amino]-4-methylphenol?
2-[[4-(4-methoxyanilino)quinazolin-2-yl]amino]-4-methylphenol has a molecular weight of 372.43 g/mol, XLogP of 5.14, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyanilino)quinazolin-2-yl]amino]-4-methylphenol is sourced from PubChem (CID 71691173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).