2-[4-[(2-chloroquinazolin-4-yl)amino]phenyl]acetic acid

C16H12ClN3O2 — CID 22693237

IUPAC2-[4-[(2-chloroquinazolin-4-yl)amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Nc2nc(Cl)nc3ccccc23)cc1
InChIInChI=1S/C16H12ClN3O2/c17-16-19-13-4-2-1-3-12(13)15(20-16)18-11-7-5-10(6-8-11)9-14(21)22/h1-8H,9H2,(H,21,22)(H,18,19,20)
InChIKeyQLAYOQDMRNTJPE-UHFFFAOYSA-N
MW313.74 g/mol
LogP3.65
Rot. Bonds4

About 2-[4-[(2-chloroquinazolin-4-yl)amino]phenyl]acetic acid

2-[4-[(2-chloroquinazolin-4-yl)amino]phenyl]acetic acid (PubChem CID 22693237) has the molecular formula C16H12ClN3O2 and a molecular weight of 313.74 g/mol. Its IUPAC name is 2-[4-[(2-chloroquinazolin-4-yl)amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-chloroquinazolin-4-yl)amino]phenyl]acetic acid
PubChem CID22693237
Molecular FormulaC16H12ClN3O2
Molecular Weight313.74 g/mol
Exact Mass313.06
IUPAC Name2-[4-[(2-chloroquinazolin-4-yl)amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Nc2nc(Cl)nc3ccccc23)cc1
InChIInChI=1S/C16H12ClN3O2/c17-16-19-13-4-2-1-3-12(13)15(20-16)18-11-7-5-10(6-8-11)9-14(21)22/h1-8H,9H2,(H,21,22)(H,18,19,20)
InChIKeyQLAYOQDMRNTJPE-UHFFFAOYSA-N
XLogP3.65
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-chloroquinazolin-4-yl)amino]benzoic acid
CID 22692967
4-[(2-chloroquinazolin-4-yl)amino]phenol
CID 22692945
2-[4-(quinazolin-4-ylamino)phenyl]acetic acid
CID 21002390
4-[(2-chloroquinazolin-4-yl)amino]benzamide
CID 22692750
2-chloro-N-(4-propylphenyl)quinazolin-4-amine
CID 63548383
2-chloro-N-(4-chlorophenyl)quinazolin-4-amine
CID 22692704
2-[4-[(2-chloroquinazolin-4-yl)amino]phenyl]acetonitrile
CID 62476495
N-[4-[(2-chloroquinazolin-4-yl)amino]phenyl]sulfonylacetamide
CID 22693251
2-[4-[(2-chloro-6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]acetic acid
CID 82066014
2-chloro-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 22692746
[4-[(2-chloroquinazolin-4-yl)amino]phenyl]-piperidin-1-ylmethanone
CID 85471593
butyl 4-[(2-chloroquinazolin-4-yl)amino]benzoate
CID 22693003

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chloroquinazolin-4-yl)amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[(2-chloroquinazolin-4-yl)amino]phenyl]acetic acid (CID 22693237) is 2-[4-[(2-chloroquinazolin-4-yl)amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(2-chloroquinazolin-4-yl)amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(2-chloroquinazolin-4-yl)amino]phenyl]acetic acid is O=C(O)Cc1ccc(Nc2nc(Cl)nc3ccccc23)cc1.
What is the InChIKey of 2-[4-[(2-chloroquinazolin-4-yl)amino]phenyl]acetic acid?
The InChIKey is QLAYOQDMRNTJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O2/c17-16-19-13-4-2-1-3-12(13)15(20-16)18-11-7-5-10(6-8-11)9-14(21)22/h1-8H,9H2,(H,21,22)(H,18,19,20).
What are the key properties of 2-[4-[(2-chloroquinazolin-4-yl)amino]phenyl]acetic acid?
2-[4-[(2-chloroquinazolin-4-yl)amino]phenyl]acetic acid has a molecular weight of 313.74 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chloroquinazolin-4-yl)amino]phenyl]acetic acid is sourced from PubChem (CID 22693237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).