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

C16H12ClN3O2 — CID 175557003

IUPAC3-[(2-chloroquinazolin-4-yl)-methylamino]benzoic acid
SMILESCN(c1cccc(C(=O)O)c1)c1nc(Cl)nc2ccccc12
InChIInChI=1S/C16H12ClN3O2/c1-20(11-6-4-5-10(9-11)15(21)22)14-12-7-2-3-8-13(12)18-16(17)19-14/h2-9H,1H3,(H,21,22)
InChIKeyCVTJSHSXCSLQHO-UHFFFAOYSA-N
MW313.74 g/mol
LogP3.75
Rot. Bonds3

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

3-[(2-chloroquinazolin-4-yl)-methylamino]benzoic acid (PubChem CID 175557003) has the molecular formula C16H12ClN3O2 and a molecular weight of 313.74 g/mol. Its IUPAC name is 3-[(2-chloroquinazolin-4-yl)-methylamino]benzoic acid.

Molecular Properties

Compound Name3-[(2-chloroquinazolin-4-yl)-methylamino]benzoic acid
PubChem CID175557003
Molecular FormulaC16H12ClN3O2
Molecular Weight313.74 g/mol
Exact Mass313.06
IUPAC Name3-[(2-chloroquinazolin-4-yl)-methylamino]benzoic acid
SMILESCN(c1cccc(C(=O)O)c1)c1nc(Cl)nc2ccccc12
InChIInChI=1S/C16H12ClN3O2/c1-20(11-6-4-5-10(9-11)15(21)22)14-12-7-2-3-8-13(12)18-16(17)19-14/h2-9H,1H3,(H,21,22)
InChIKeyCVTJSHSXCSLQHO-UHFFFAOYSA-N
XLogP3.75
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Piperidin-1-yl)quinoline-4-carboxylic acid
CID 230593
2-(Morpholin-4-yl)quinoline-4-carboxylic acid
CID 230788
3-[(6-Methylquinazolin-4-yl)amino]benzoic acid
CID 735129
2-{[2-(Quinolin-6-ylamino)pyrimidin-4-yl]amino}benzoic acid
CID 23647266
3-{[2-(Trifluoromethyl)-4-quinazolinyl]amino}benzoic acid hydrochloride
CID 2990613
4-(4-Quinazolinylamino)benzoic acid hydrochloride
CID 2788197
3-[(6-Bromoquinazolin-4-yl)amino]benzoic acid
CID 693193
4-[(4-Phenylquinazolin-2-yl)amino]benzoic acid
CID 776448
6-Anilinophenanthridine-3-carboxylic acid
CID 50942726
1-[4-(Benzylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxylic acid
CID 73052401
4-Quinolinecarboxylic acid, 2-(phenylamino)-
CID 3075053
4-((Quinazolin-4-yl)amino)benzoic acid
CID 693080

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloroquinazolin-4-yl)-methylamino]benzoic acid?
The IUPAC name of 3-[(2-chloroquinazolin-4-yl)-methylamino]benzoic acid (CID 175557003) is 3-[(2-chloroquinazolin-4-yl)-methylamino]benzoic acid.
What is the SMILES notation for 3-[(2-chloroquinazolin-4-yl)-methylamino]benzoic acid?
The canonical SMILES for 3-[(2-chloroquinazolin-4-yl)-methylamino]benzoic acid is CN(c1cccc(C(=O)O)c1)c1nc(Cl)nc2ccccc12.
What is the InChIKey of 3-[(2-chloroquinazolin-4-yl)-methylamino]benzoic acid?
The InChIKey is CVTJSHSXCSLQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O2/c1-20(11-6-4-5-10(9-11)15(21)22)14-12-7-2-3-8-13(12)18-16(17)19-14/h2-9H,1H3,(H,21,22).
What are the key properties of 3-[(2-chloroquinazolin-4-yl)-methylamino]benzoic acid?
3-[(2-chloroquinazolin-4-yl)-methylamino]benzoic acid has a molecular weight of 313.74 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloroquinazolin-4-yl)-methylamino]benzoic acid is sourced from PubChem (CID 175557003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).