2-[(6,7-dimethoxyquinazolin-4-yl)amino]butanedioic acid

C14H15N3O6 — CID 21002993

IUPAC2-[(6,7-dimethoxyquinazolin-4-yl)amino]butanedioic acid
SMILESCOc1cc2ncnc(NC(CC(=O)O)C(=O)O)c2cc1OC
InChIInChI=1S/C14H15N3O6/c1-22-10-3-7-8(4-11(10)23-2)15-6-16-13(7)17-9(14(20)21)5-12(18)19/h3-4,6,9H,5H2,1-2H3,(H,18,19)(H,20,21)(H,15,16,17)
InChIKeyHYJLESICIUTCOX-UHFFFAOYSA-N
MW321.29 g/mol
LogP0.99
Rot. Bonds7

About 2-[(6,7-dimethoxyquinazolin-4-yl)amino]butanedioic acid

2-[(6,7-dimethoxyquinazolin-4-yl)amino]butanedioic acid (PubChem CID 21002993) has the molecular formula C14H15N3O6 and a molecular weight of 321.29 g/mol. Its IUPAC name is 2-[(6,7-dimethoxyquinazolin-4-yl)amino]butanedioic acid.

Molecular Properties

Compound Name2-[(6,7-dimethoxyquinazolin-4-yl)amino]butanedioic acid
PubChem CID21002993
Molecular FormulaC14H15N3O6
Molecular Weight321.29 g/mol
Exact Mass321.10
IUPAC Name2-[(6,7-dimethoxyquinazolin-4-yl)amino]butanedioic acid
SMILESCOc1cc2ncnc(NC(CC(=O)O)C(=O)O)c2cc1OC
InChIInChI=1S/C14H15N3O6/c1-22-10-3-7-8(4-11(10)23-2)15-6-16-13(7)17-9(14(20)21)5-12(18)19/h3-4,6,9H,5H2,1-2H3,(H,18,19)(H,20,21)(H,15,16,17)
InChIKeyHYJLESICIUTCOX-UHFFFAOYSA-N
XLogP0.99
TPSA130.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[(7-carboxyquinazolin-4-yl)amino]butanedioic acid
CID 1414229
(2S)-2-[(6,7-dimethoxyquinazolin-4-yl)amino]propanoate
CID 7174370
4-amino-2-[(6-methoxyquinazolin-4-yl)amino]-4-oxobutanoic acid
CID 21002885
2-[(7-methoxyquinazolin-4-yl)amino]butanoic acid
CID 21003137
N-(6,7-dimethoxyquinazolin-4-yl)-2,2-dimethylpropanamide
CID 155236083
7-[7-methoxy-4-[1-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]oxyheptanoic acid
CID 66755705
2-acetamido-3-[4-[[6-(3-chloropropoxy)-7-methoxyquinazolin-4-yl]amino]phenyl]propanoic acid
CID 175403103
4-amino-2-[(6-ethylquinazolin-4-yl)amino]-4-oxobutanoic acid
CID 21002705
2-[(6-bromoquinazolin-4-yl)amino]butanoic acid
CID 2787397
6,7-dimethoxy-N-(2,2,2-trifluoro-1-phenylethyl)quinazolin-4-amine
CID 18788999
3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-methoxyphenyl]-2-[[3,4-dioxo-2-(propylamino)cyclobuten-1-yl]amino]propanoic acid
CID 18669245
2-amino-6-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]hexanoic acid
CID 11441241

Frequently Asked Questions

What is the IUPAC name of 2-[(6,7-dimethoxyquinazolin-4-yl)amino]butanedioic acid?
The IUPAC name of 2-[(6,7-dimethoxyquinazolin-4-yl)amino]butanedioic acid (CID 21002993) is 2-[(6,7-dimethoxyquinazolin-4-yl)amino]butanedioic acid.
What is the SMILES notation for 2-[(6,7-dimethoxyquinazolin-4-yl)amino]butanedioic acid?
The canonical SMILES for 2-[(6,7-dimethoxyquinazolin-4-yl)amino]butanedioic acid is COc1cc2ncnc(NC(CC(=O)O)C(=O)O)c2cc1OC.
What is the InChIKey of 2-[(6,7-dimethoxyquinazolin-4-yl)amino]butanedioic acid?
The InChIKey is HYJLESICIUTCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O6/c1-22-10-3-7-8(4-11(10)23-2)15-6-16-13(7)17-9(14(20)21)5-12(18)19/h3-4,6,9H,5H2,1-2H3,(H,18,19)(H,20,21)(H,15,16,17).
What are the key properties of 2-[(6,7-dimethoxyquinazolin-4-yl)amino]butanedioic acid?
2-[(6,7-dimethoxyquinazolin-4-yl)amino]butanedioic acid has a molecular weight of 321.29 g/mol, XLogP of 0.99, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,7-dimethoxyquinazolin-4-yl)amino]butanedioic acid is sourced from PubChem (CID 21002993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).