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

C19H20N4O3 — CID 91963329

IUPAC3-[[4-(3-methoxypropylamino)quinazolin-2-yl]amino]benzoic acid
SMILESCOCCCNc1nc(Nc2cccc(C(=O)O)c2)nc2ccccc12
InChIInChI=1S/C19H20N4O3/c1-26-11-5-10-20-17-15-8-2-3-9-16(15)22-19(23-17)21-14-7-4-6-13(12-14)18(24)25/h2-4,6-9,12H,5,10-11H2,1H3,(H,24,25)(H2,20,21,22,23)
InChIKeyJYHBLLQFNKHEJI-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.52
Rot. Bonds8

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

3-[[4-(3-methoxypropylamino)quinazolin-2-yl]amino]benzoic acid (PubChem CID 91963329) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 3-[[4-(3-methoxypropylamino)quinazolin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-(3-methoxypropylamino)quinazolin-2-yl]amino]benzoic acid
PubChem CID91963329
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name3-[[4-(3-methoxypropylamino)quinazolin-2-yl]amino]benzoic acid
SMILESCOCCCNc1nc(Nc2cccc(C(=O)O)c2)nc2ccccc12
InChIInChI=1S/C19H20N4O3/c1-26-11-5-10-20-17-15-8-2-3-9-16(15)22-19(23-17)21-14-7-4-6-13(12-14)18(24)25/h2-4,6-9,12H,5,10-11H2,1H3,(H,24,25)(H2,20,21,22,23)
InChIKeyJYHBLLQFNKHEJI-UHFFFAOYSA-N
XLogP3.52
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[(2-methoxyphenyl)methylamino]quinazolin-2-yl]amino]benzoic acid
CID 91963258
3-[[4-(4-methoxyanilino)quinazolin-2-yl]amino]benzoic acid
CID 71691164
2-N-(4-chlorophenyl)-4-N-(3-methoxypropyl)quinazoline-2,4-diamine
CID 91963152
2-N-(3-fluorophenyl)-4-N-(2-methoxyethyl)quinazoline-2,4-diamine
CID 91964242
3-[[4-(propan-2-ylamino)quinazolin-2-yl]amino]benzoic acid
CID 91966067
2-N-ethyl-4-N-(3-methoxypropyl)quinazoline-2,4-diamine
CID 80771309
2-N-(2-methoxyphenyl)-4-N-(3-methoxypropyl)quinazoline-2,4-diamine
CID 91963224
methyl 3-[[4-(4-methylanilino)quinazolin-2-yl]amino]benzoate
CID 71690613
2-N-(5-chloro-2-methoxyphenyl)-4-N-(3-methoxypropyl)quinazoline-2,4-diamine
CID 91963458
methyl 4-[[4-(propylamino)quinazolin-2-yl]amino]benzoate
CID 91966196
2-N-(3-chloro-4-methoxyphenyl)-4-N-(2-methoxyethyl)quinazoline-2,4-diamine
CID 91964049
1-[3-[[4-[(4-fluorophenyl)methylamino]quinazolin-2-yl]amino]phenyl]ethanone
CID 91963399

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-methoxypropylamino)quinazolin-2-yl]amino]benzoic acid?
The IUPAC name of 3-[[4-(3-methoxypropylamino)quinazolin-2-yl]amino]benzoic acid (CID 91963329) is 3-[[4-(3-methoxypropylamino)quinazolin-2-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-(3-methoxypropylamino)quinazolin-2-yl]amino]benzoic acid?
The canonical SMILES for 3-[[4-(3-methoxypropylamino)quinazolin-2-yl]amino]benzoic acid is COCCCNc1nc(Nc2cccc(C(=O)O)c2)nc2ccccc12.
What is the InChIKey of 3-[[4-(3-methoxypropylamino)quinazolin-2-yl]amino]benzoic acid?
The InChIKey is JYHBLLQFNKHEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-26-11-5-10-20-17-15-8-2-3-9-16(15)22-19(23-17)21-14-7-4-6-13(12-14)18(24)25/h2-4,6-9,12H,5,10-11H2,1H3,(H,24,25)(H2,20,21,22,23).
What are the key properties of 3-[[4-(3-methoxypropylamino)quinazolin-2-yl]amino]benzoic acid?
3-[[4-(3-methoxypropylamino)quinazolin-2-yl]amino]benzoic acid has a molecular weight of 352.39 g/mol, XLogP of 3.52, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-methoxypropylamino)quinazolin-2-yl]amino]benzoic acid is sourced from PubChem (CID 91963329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).