2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-prop-2-enylamino]acetic acid

C11H12N4O3 — CID 79263378

IUPAC2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)c1ncnc2onc(C)c12
InChIInChI=1S/C11H12N4O3/c1-3-4-15(5-8(16)17)10-9-7(2)14-18-11(9)13-6-12-10/h3,6H,1,4-5H2,2H3,(H,16,17)
InChIKeyWBCMTVZPKPBSPM-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.00
Rot. Bonds5

About 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-prop-2-enylamino]acetic acid

2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-prop-2-enylamino]acetic acid (PubChem CID 79263378) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-prop-2-enylamino]acetic acid
PubChem CID79263378
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Name2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)c1ncnc2onc(C)c12
InChIInChI=1S/C11H12N4O3/c1-3-4-15(5-8(16)17)10-9-7(2)14-18-11(9)13-6-12-10/h3,6H,1,4-5H2,2H3,(H,16,17)
InChIKeyWBCMTVZPKPBSPM-UHFFFAOYSA-N
XLogP1.00
TPSA92.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-prop-2-enylamino]acetic acid (CID 79263378) is 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)c1ncnc2onc(C)c12.
What is the InChIKey of 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-prop-2-enylamino]acetic acid?
The InChIKey is WBCMTVZPKPBSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c1-3-4-15(5-8(16)17)10-9-7(2)14-18-11(9)13-6-12-10/h3,6H,1,4-5H2,2H3,(H,16,17).
What are the key properties of 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-prop-2-enylamino]acetic acid?
2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-prop-2-enylamino]acetic acid has a molecular weight of 248.24 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79263378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).