2-[[2-(3-chloroanilino)quinazolin-4-yl]amino]propanoic acid

C17H15ClN4O2 — CID 91963906

IUPAC2-[[2-(3-chloroanilino)quinazolin-4-yl]amino]propanoic acid
SMILESCC(Nc1nc(Nc2cccc(Cl)c2)nc2ccccc12)C(=O)O
InChIInChI=1S/C17H15ClN4O2/c1-10(16(23)24)19-15-13-7-2-3-8-14(13)21-17(22-15)20-12-6-4-5-11(18)9-12/h2-10H,1H3,(H,23,24)(H2,19,20,21,22)
InChIKeyKSPYFFQZTOYDOL-UHFFFAOYSA-N
MW342.79 g/mol
LogP3.91
Rot. Bonds5

About 2-[[2-(3-chloroanilino)quinazolin-4-yl]amino]propanoic acid

2-[[2-(3-chloroanilino)quinazolin-4-yl]amino]propanoic acid (PubChem CID 91963906) has the molecular formula C17H15ClN4O2 and a molecular weight of 342.79 g/mol. Its IUPAC name is 2-[[2-(3-chloroanilino)quinazolin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-(3-chloroanilino)quinazolin-4-yl]amino]propanoic acid
PubChem CID91963906
Molecular FormulaC17H15ClN4O2
Molecular Weight342.79 g/mol
Exact Mass342.09
IUPAC Name2-[[2-(3-chloroanilino)quinazolin-4-yl]amino]propanoic acid
SMILESCC(Nc1nc(Nc2cccc(Cl)c2)nc2ccccc12)C(=O)O
InChIInChI=1S/C17H15ClN4O2/c1-10(16(23)24)19-15-13-7-2-3-8-14(13)21-17(22-15)20-12-6-4-5-11(18)9-12/h2-10H,1H3,(H,23,24)(H2,19,20,21,22)
InChIKeyKSPYFFQZTOYDOL-UHFFFAOYSA-N
XLogP3.91
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.79
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(5-chloro-2-methylanilino)quinazolin-4-yl]amino]propanoic acid
CID 91963997
2-[[2-(pyridin-4-ylamino)quinazolin-4-yl]amino]propanoic acid
CID 91964013
2-N-(3-chlorophenyl)-4-N-phenylquinazoline-2,4-diamine
CID 46850879
3-[[4-(propan-2-ylamino)quinazolin-2-yl]amino]benzoic acid
CID 91966067
2-N-phenyl-4-N-propan-2-ylquinazoline-2,4-diamine
CID 91966042
4-N-benzyl-2-N-(3-chlorophenyl)quinazoline-2,4-diamine;hydrochloride
CID 44658873
2-[[2-(2,5-dimethoxyanilino)quinazolin-4-yl]amino]propanoic acid
CID 91964007
4-N-(3-chlorophenyl)-2-N-(1H-pyrazol-4-yl)quinazoline-2,4-diamine
CID 155562073
N-[3-[(4-anilinoquinazolin-2-yl)amino]phenyl]acetamide
CID 71690531
2-[(2-propan-2-ylquinazolin-4-yl)amino]propanoic acid
CID 21003858
2-N-(3,5-dichlorophenyl)-4-N-phenylquinazoline-2,4-diamine
CID 71690550
2-N-(3-chlorophenyl)-4-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine
CID 91963528

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloroanilino)quinazolin-4-yl]amino]propanoic acid?
The IUPAC name of 2-[[2-(3-chloroanilino)quinazolin-4-yl]amino]propanoic acid (CID 91963906) is 2-[[2-(3-chloroanilino)quinazolin-4-yl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-(3-chloroanilino)quinazolin-4-yl]amino]propanoic acid?
The canonical SMILES for 2-[[2-(3-chloroanilino)quinazolin-4-yl]amino]propanoic acid is CC(Nc1nc(Nc2cccc(Cl)c2)nc2ccccc12)C(=O)O.
What is the InChIKey of 2-[[2-(3-chloroanilino)quinazolin-4-yl]amino]propanoic acid?
The InChIKey is KSPYFFQZTOYDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O2/c1-10(16(23)24)19-15-13-7-2-3-8-14(13)21-17(22-15)20-12-6-4-5-11(18)9-12/h2-10H,1H3,(H,23,24)(H2,19,20,21,22).
What are the key properties of 2-[[2-(3-chloroanilino)quinazolin-4-yl]amino]propanoic acid?
2-[[2-(3-chloroanilino)quinazolin-4-yl]amino]propanoic acid has a molecular weight of 342.79 g/mol, XLogP of 3.91, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chloroanilino)quinazolin-4-yl]amino]propanoic acid is sourced from PubChem (CID 91963906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).