3-[[(2-chloroquinazolin-4-yl)amino]methyl]benzoic acid

C16H12ClN3O2 — CID 173357452

IUPAC3-[[(2-chloroquinazolin-4-yl)amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2nc(Cl)nc3ccccc23)c1
InChIInChI=1S/C16H12ClN3O2/c17-16-19-13-7-2-1-6-12(13)14(20-16)18-9-10-4-3-5-11(8-10)15(21)22/h1-8H,9H2,(H,21,22)(H,18,19,20)
InChIKeyRQEJWZHGCNVBCS-UHFFFAOYSA-N
MW313.74 g/mol
LogP3.59
Rot. Bonds4

About 3-[[(2-chloroquinazolin-4-yl)amino]methyl]benzoic acid

3-[[(2-chloroquinazolin-4-yl)amino]methyl]benzoic acid (PubChem CID 173357452) has the molecular formula C16H12ClN3O2 and a molecular weight of 313.74 g/mol. Its IUPAC name is 3-[[(2-chloroquinazolin-4-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(2-chloroquinazolin-4-yl)amino]methyl]benzoic acid
PubChem CID173357452
Molecular FormulaC16H12ClN3O2
Molecular Weight313.74 g/mol
Exact Mass313.06
IUPAC Name3-[[(2-chloroquinazolin-4-yl)amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2nc(Cl)nc3ccccc23)c1
InChIInChI=1S/C16H12ClN3O2/c17-16-19-13-7-2-1-6-12(13)14(20-16)18-9-10-4-3-5-11(8-10)15(21)22/h1-8H,9H2,(H,21,22)(H,18,19,20)
InChIKeyRQEJWZHGCNVBCS-UHFFFAOYSA-N
XLogP3.59
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 ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(3-chloroquinoxalin-2-yl)amino]methyl]benzoic acid
CID 108778334
3-[(2,1-benzothiazol-3-ylamino)methyl]benzoic acid
CID 66354212
2-chloro-N-[(4-phenoxyphenyl)methyl]quinazolin-4-amine
CID 87480931
4-[[(2-chloroquinazolin-4-yl)amino]methyl]-6-methyl-1H-pyridin-2-one
CID 166327131
4-[(2-chloroquinazolin-4-yl)amino]benzoic acid
CID 22692967
N-benzyl-2-chloro-6-nitroquinazolin-4-amine
CID 18326533
3-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]benzoic acid
CID 108778315
3-[(2,4,6-trichloroanilino)methyl]benzoic acid
CID 103236893
N-benzyl-2,5-dichloroquinazolin-4-amine
CID 87550452
N-[(3-chlorophenyl)methyl]-2-hydrazinylquinazolin-4-amine
CID 80903388
1-benzyl-2-(2-chloroquinazolin-4-yl)hydrazine
CID 59299621
3-[[(2-anilinoacetyl)amino]methyl]benzoic acid
CID 61161502

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-chloroquinazolin-4-yl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(2-chloroquinazolin-4-yl)amino]methyl]benzoic acid (CID 173357452) is 3-[[(2-chloroquinazolin-4-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(2-chloroquinazolin-4-yl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(2-chloroquinazolin-4-yl)amino]methyl]benzoic acid is O=C(O)c1cccc(CNc2nc(Cl)nc3ccccc23)c1.
What is the InChIKey of 3-[[(2-chloroquinazolin-4-yl)amino]methyl]benzoic acid?
The InChIKey is RQEJWZHGCNVBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O2/c17-16-19-13-7-2-1-6-12(13)14(20-16)18-9-10-4-3-5-11(8-10)15(21)22/h1-8H,9H2,(H,21,22)(H,18,19,20).
What are the key properties of 3-[[(2-chloroquinazolin-4-yl)amino]methyl]benzoic acid?
3-[[(2-chloroquinazolin-4-yl)amino]methyl]benzoic acid has a molecular weight of 313.74 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-chloroquinazolin-4-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 173357452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).