4-[[(1S)-1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethyl]amino]benzoic acid

C18H16ClN3O3 — CID 178097653

IUPAC4-[[(1S)-1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethyl]amino]benzoic acid
SMILESCc1nc2cc(Cl)c([C@H](C)Nc3ccc(C(=O)O)cc3)cc2c(=O)[nH]1
InChIInChI=1S/C18H16ClN3O3/c1-9(20-12-5-3-11(4-6-12)18(24)25)13-7-14-16(8-15(13)19)21-10(2)22-17(14)23/h3-9,20H,1-2H3,(H,24,25)(H,21,22,23)/t9-/m0/s1
InChIKeyMTONTUYSKPXQJT-VIFPVBQESA-N
MW357.80 g/mol
LogP3.76
Rot. Bonds4

About 4-[[(1S)-1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethyl]amino]benzoic acid

4-[[(1S)-1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethyl]amino]benzoic acid (PubChem CID 178097653) has the molecular formula C18H16ClN3O3 and a molecular weight of 357.80 g/mol. Its IUPAC name is 4-[[(1S)-1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(1S)-1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethyl]amino]benzoic acid
PubChem CID178097653
Molecular FormulaC18H16ClN3O3
Molecular Weight357.80 g/mol
Exact Mass357.09
IUPAC Name4-[[(1S)-1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethyl]amino]benzoic acid
SMILESCc1nc2cc(Cl)c([C@H](C)Nc3ccc(C(=O)O)cc3)cc2c(=O)[nH]1
InChIInChI=1S/C18H16ClN3O3/c1-9(20-12-5-3-11(4-6-12)18(24)25)13-7-14-16(8-15(13)19)21-10(2)22-17(14)23/h3-9,20H,1-2H3,(H,24,25)(H,21,22,23)/t9-/m0/s1
InChIKeyMTONTUYSKPXQJT-VIFPVBQESA-N
XLogP3.76
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[(1S)-1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethyl]amino]benzoic acid with MolForge

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Related Compounds

tert-butyl 4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoate
CID 178098058
4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]benzoic acid
CID 43774350
1-[4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethylamino]benzoyl]piperidine-3-carboxylic acid
CID 178098284
(3S)-1-[4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoyl]piperidine-3-carboxylic acid
CID 178098403
2-methyl-6-[(1S)-1-[4-(6-oxa-3-azabicyclo[3.1.1]heptane-3-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178098113
methyl 4-[1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethoxy]-3-fluorobenzoate
CID 178097875
1-[4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethylamino]benzoyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 178097854
6-[(1S)-1-[4-[(3S,5R)-4-acetyl-3,5-dimethylpiperazine-1-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097274
methyl (3S)-1-[4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoyl]pyrrolidine-3-carboxylate
CID 178097626
2-methyl-6-[1-[4-(3-methyl-5-oxopiperazine-1-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097562
2-methyl-6-[1-[4-(2-oxa-8-azaspiro[3.5]nonane-8-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178098370
6-[1-[2-chloro-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097298

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethyl]amino]benzoic acid?
The IUPAC name of 4-[[(1S)-1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethyl]amino]benzoic acid (CID 178097653) is 4-[[(1S)-1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(1S)-1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethyl]amino]benzoic acid?
The canonical SMILES for 4-[[(1S)-1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethyl]amino]benzoic acid is Cc1nc2cc(Cl)c([C@H](C)Nc3ccc(C(=O)O)cc3)cc2c(=O)[nH]1.
What is the InChIKey of 4-[[(1S)-1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethyl]amino]benzoic acid?
The InChIKey is MTONTUYSKPXQJT-VIFPVBQESA-N. The full InChI is InChI=1S/C18H16ClN3O3/c1-9(20-12-5-3-11(4-6-12)18(24)25)13-7-14-16(8-15(13)19)21-10(2)22-17(14)23/h3-9,20H,1-2H3,(H,24,25)(H,21,22,23)/t9-/m0/s1.
What are the key properties of 4-[[(1S)-1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethyl]amino]benzoic acid?
4-[[(1S)-1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethyl]amino]benzoic acid has a molecular weight of 357.80 g/mol, XLogP of 3.76, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethyl]amino]benzoic acid is sourced from PubChem (CID 178097653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).