3-[[4-(4-methoxyanilino)quinazolin-2-yl]amino]benzoic acid

C22H18N4O3 — CID 71691164

IUPAC3-[[4-(4-methoxyanilino)quinazolin-2-yl]amino]benzoic acid
SMILESCOc1ccc(Nc2nc(Nc3cccc(C(=O)O)c3)nc3ccccc23)cc1
InChIInChI=1S/C22H18N4O3/c1-29-17-11-9-15(10-12-17)23-20-18-7-2-3-8-19(18)25-22(26-20)24-16-6-4-5-14(13-16)21(27)28/h2-13H,1H3,(H,27,28)(H2,23,24,25,26)
InChIKeyBNCBBWLBRNTDPJ-UHFFFAOYSA-N
MW386.41 g/mol
LogP4.82
Rot. Bonds6

About 3-[[4-(4-methoxyanilino)quinazolin-2-yl]amino]benzoic acid

3-[[4-(4-methoxyanilino)quinazolin-2-yl]amino]benzoic acid (PubChem CID 71691164) has the molecular formula C22H18N4O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is 3-[[4-(4-methoxyanilino)quinazolin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-(4-methoxyanilino)quinazolin-2-yl]amino]benzoic acid
PubChem CID71691164
Molecular FormulaC22H18N4O3
Molecular Weight386.41 g/mol
Exact Mass386.14
IUPAC Name3-[[4-(4-methoxyanilino)quinazolin-2-yl]amino]benzoic acid
SMILESCOc1ccc(Nc2nc(Nc3cccc(C(=O)O)c3)nc3ccccc23)cc1
InChIInChI=1S/C22H18N4O3/c1-29-17-11-9-15(10-12-17)23-20-18-7-2-3-8-19(18)25-22(26-20)24-16-6-4-5-14(13-16)21(27)28/h2-13H,1H3,(H,27,28)(H2,23,24,25,26)
InChIKeyBNCBBWLBRNTDPJ-UHFFFAOYSA-N
XLogP4.82
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[4-(4-methylanilino)quinazolin-2-yl]amino]benzoate
CID 71690613
4-[[4-(4-methoxyanilino)quinazolin-2-yl]amino]phenol
CID 54556640
3-[[4-(propan-2-ylamino)quinazolin-2-yl]amino]benzoic acid
CID 91966067
3-[[4-[(2-methoxyphenyl)methylamino]quinazolin-2-yl]amino]benzoic acid
CID 91963258
3-[[4-(3-methoxypropylamino)quinazolin-2-yl]amino]benzoic acid
CID 91963329
N-[3-[(4-anilinoquinazolin-2-yl)amino]phenyl]acetamide
CID 71690531
2-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine
CID 50947631
4-N-(3-methoxyphenyl)-2-N-(4-piperidin-1-ylphenyl)quinazoline-2,4-diamine
CID 54514405
2-N-[4-(2-methoxyethoxy)phenyl]-4-N-(4-methoxyphenyl)quinazoline-2,4-diamine;hydrochloride
CID 67725035
N-[[4-[[4-(3-methoxyanilino)quinazolin-2-yl]amino]phenyl]methyl]methanesulfonamide
CID 54460110
3-[(2-phenylquinazolin-4-yl)amino]benzoic acid;hydrochloride
CID 2894714
2-N-(3-methylphenyl)-4-N-phenylquinazoline-2,4-diamine
CID 71690518

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methoxyanilino)quinazolin-2-yl]amino]benzoic acid?
The IUPAC name of 3-[[4-(4-methoxyanilino)quinazolin-2-yl]amino]benzoic acid (CID 71691164) is 3-[[4-(4-methoxyanilino)quinazolin-2-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-(4-methoxyanilino)quinazolin-2-yl]amino]benzoic acid?
The canonical SMILES for 3-[[4-(4-methoxyanilino)quinazolin-2-yl]amino]benzoic acid is COc1ccc(Nc2nc(Nc3cccc(C(=O)O)c3)nc3ccccc23)cc1.
What is the InChIKey of 3-[[4-(4-methoxyanilino)quinazolin-2-yl]amino]benzoic acid?
The InChIKey is BNCBBWLBRNTDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3/c1-29-17-11-9-15(10-12-17)23-20-18-7-2-3-8-19(18)25-22(26-20)24-16-6-4-5-14(13-16)21(27)28/h2-13H,1H3,(H,27,28)(H2,23,24,25,26).
What are the key properties of 3-[[4-(4-methoxyanilino)quinazolin-2-yl]amino]benzoic acid?
3-[[4-(4-methoxyanilino)quinazolin-2-yl]amino]benzoic acid has a molecular weight of 386.41 g/mol, XLogP of 4.82, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methoxyanilino)quinazolin-2-yl]amino]benzoic acid is sourced from PubChem (CID 71691164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).