4-amino-2-[(6-methoxyquinazolin-4-yl)amino]-4-oxobutanoic acid

C13H14N4O4 — CID 21002885

IUPAC4-amino-2-[(6-methoxyquinazolin-4-yl)amino]-4-oxobutanoic acid
SMILESCOc1ccc2ncnc(NC(CC(N)=O)C(=O)O)c2c1
InChIInChI=1S/C13H14N4O4/c1-21-7-2-3-9-8(4-7)12(16-6-15-9)17-10(13(19)20)5-11(14)18/h2-4,6,10H,5H2,1H3,(H2,14,18)(H,19,20)(H,15,16,17)
InChIKeySODLMAHCUJGSAW-UHFFFAOYSA-N
MW290.28 g/mol
LogP0.38
Rot. Bonds6

About 4-amino-2-[(6-methoxyquinazolin-4-yl)amino]-4-oxobutanoic acid

4-amino-2-[(6-methoxyquinazolin-4-yl)amino]-4-oxobutanoic acid (PubChem CID 21002885) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 4-amino-2-[(6-methoxyquinazolin-4-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[(6-methoxyquinazolin-4-yl)amino]-4-oxobutanoic acid
PubChem CID21002885
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name4-amino-2-[(6-methoxyquinazolin-4-yl)amino]-4-oxobutanoic acid
SMILESCOc1ccc2ncnc(NC(CC(N)=O)C(=O)O)c2c1
InChIInChI=1S/C13H14N4O4/c1-21-7-2-3-9-8(4-7)12(16-6-15-9)17-10(13(19)20)5-11(14)18/h2-4,6,10H,5H2,1H3,(H2,14,18)(H,19,20)(H,15,16,17)
InChIKeySODLMAHCUJGSAW-UHFFFAOYSA-N
XLogP0.38
TPSA127.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(6-methoxyquinazolin-4-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[(6-methoxyquinazolin-4-yl)amino]-4-oxobutanoic acid (CID 21002885) is 4-amino-2-[(6-methoxyquinazolin-4-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[(6-methoxyquinazolin-4-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[(6-methoxyquinazolin-4-yl)amino]-4-oxobutanoic acid is COc1ccc2ncnc(NC(CC(N)=O)C(=O)O)c2c1.
What is the InChIKey of 4-amino-2-[(6-methoxyquinazolin-4-yl)amino]-4-oxobutanoic acid?
The InChIKey is SODLMAHCUJGSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-21-7-2-3-9-8(4-7)12(16-6-15-9)17-10(13(19)20)5-11(14)18/h2-4,6,10H,5H2,1H3,(H2,14,18)(H,19,20)(H,15,16,17).
What are the key properties of 4-amino-2-[(6-methoxyquinazolin-4-yl)amino]-4-oxobutanoic acid?
4-amino-2-[(6-methoxyquinazolin-4-yl)amino]-4-oxobutanoic acid has a molecular weight of 290.28 g/mol, XLogP of 0.38, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(6-methoxyquinazolin-4-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 21002885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).