2-[7-(carboxymethyl)-4-(3-ethynylanilino)quinazolin-6-yl]acetic acid

C20H15N3O4 — CID 87085203

IUPAC2-[7-(carboxymethyl)-4-(3-ethynylanilino)quinazolin-6-yl]acetic acid
SMILESC#Cc1cccc(Nc2ncnc3cc(CC(=O)O)c(CC(=O)O)cc23)c1
InChIInChI=1S/C20H15N3O4/c1-2-12-4-3-5-15(6-12)23-20-16-7-13(9-18(24)25)14(10-19(26)27)8-17(16)21-11-22-20/h1,3-8,11H,9-10H2,(H,24,25)(H,26,27)(H,21,22,23)
InChIKeyWXJJIZTVUNLUKU-UHFFFAOYSA-N
MW361.36 g/mol
LogP2.61
Rot. Bonds6

About 2-[7-(carboxymethyl)-4-(3-ethynylanilino)quinazolin-6-yl]acetic acid

2-[7-(carboxymethyl)-4-(3-ethynylanilino)quinazolin-6-yl]acetic acid (PubChem CID 87085203) has the molecular formula C20H15N3O4 and a molecular weight of 361.36 g/mol. Its IUPAC name is 2-[7-(carboxymethyl)-4-(3-ethynylanilino)quinazolin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(carboxymethyl)-4-(3-ethynylanilino)quinazolin-6-yl]acetic acid
PubChem CID87085203
Molecular FormulaC20H15N3O4
Molecular Weight361.36 g/mol
Exact Mass361.11
IUPAC Name2-[7-(carboxymethyl)-4-(3-ethynylanilino)quinazolin-6-yl]acetic acid
SMILESC#Cc1cccc(Nc2ncnc3cc(CC(=O)O)c(CC(=O)O)cc23)c1
InChIInChI=1S/C20H15N3O4/c1-2-12-4-3-5-15(6-12)23-20-16-7-13(9-18(24)25)14(10-19(26)27)8-17(16)21-11-22-20/h1,3-8,11H,9-10H2,(H,24,25)(H,26,27)(H,21,22,23)
InChIKeyWXJJIZTVUNLUKU-UHFFFAOYSA-N
XLogP2.61
TPSA112.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3-ethynylanilino)quinazoline-6,7-diol
CID 135610917
N-(3-ethynylphenyl)-7-methoxyquinazolin-4-amine;2-hydroxyacetic acid
CID 175292977
methyl 4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrochloride
CID 18925071
N-(3-ethynylphenyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine;hydrochloride
CID 18925061
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(2-(111C)methoxyethoxy)quinazolin-4-amine
CID 44625620
methyl 4-(3-ethynylanilino)quinazoline-7-carboxylate;hydrochloride
CID 18925025
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;silver
CID 175128959
7-ethoxy-4-(3-ethynylanilino)quinazolin-6-ol
CID 134817524
2-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethylsulfanyl]acetic acid
CID 18925075
N-(3-ethynylphenyl)-6-methylpyrido[3,4-d]pyrimidin-4-amine
CID 22460851
N-(3-ethynylphenyl)-7-methylpyrido[4,3-d]pyrimidin-4-amine;hydrochloride
CID 22460869
N-[[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]methyl]octanamide
CID 143782893

Frequently Asked Questions

What is the IUPAC name of 2-[7-(carboxymethyl)-4-(3-ethynylanilino)quinazolin-6-yl]acetic acid?
The IUPAC name of 2-[7-(carboxymethyl)-4-(3-ethynylanilino)quinazolin-6-yl]acetic acid (CID 87085203) is 2-[7-(carboxymethyl)-4-(3-ethynylanilino)quinazolin-6-yl]acetic acid.
What is the SMILES notation for 2-[7-(carboxymethyl)-4-(3-ethynylanilino)quinazolin-6-yl]acetic acid?
The canonical SMILES for 2-[7-(carboxymethyl)-4-(3-ethynylanilino)quinazolin-6-yl]acetic acid is C#Cc1cccc(Nc2ncnc3cc(CC(=O)O)c(CC(=O)O)cc23)c1.
What is the InChIKey of 2-[7-(carboxymethyl)-4-(3-ethynylanilino)quinazolin-6-yl]acetic acid?
The InChIKey is WXJJIZTVUNLUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O4/c1-2-12-4-3-5-15(6-12)23-20-16-7-13(9-18(24)25)14(10-19(26)27)8-17(16)21-11-22-20/h1,3-8,11H,9-10H2,(H,24,25)(H,26,27)(H,21,22,23).
What are the key properties of 2-[7-(carboxymethyl)-4-(3-ethynylanilino)quinazolin-6-yl]acetic acid?
2-[7-(carboxymethyl)-4-(3-ethynylanilino)quinazolin-6-yl]acetic acid has a molecular weight of 361.36 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(carboxymethyl)-4-(3-ethynylanilino)quinazolin-6-yl]acetic acid is sourced from PubChem (CID 87085203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).