3-oxo-3-propan-2-yloxy-2-[(2-pyridin-3-ylpyrimidin-4-yl)iminomethyl]propanoic acid

C16H16N4O4 — CID 54398224

IUPAC3-oxo-3-propan-2-yloxy-2-[(2-pyridin-3-ylpyrimidin-4-yl)iminomethyl]propanoic acid
SMILESCC(C)OC(=O)C(/C=N/c1ccnc(-c2cccnc2)n1)C(=O)O
InChIInChI=1S/C16H16N4O4/c1-10(2)24-16(23)12(15(21)22)9-19-13-5-7-18-14(20-13)11-4-3-6-17-8-11/h3-10,12H,1-2H3,(H,21,22)/b19-9+
InChIKeyKKUUYQANMBOMMF-DJKKODMXSA-N
MW328.33 g/mol
LogP1.89
Rot. Bonds6

About 3-oxo-3-propan-2-yloxy-2-[(2-pyridin-3-ylpyrimidin-4-yl)iminomethyl]propanoic acid

3-oxo-3-propan-2-yloxy-2-[(2-pyridin-3-ylpyrimidin-4-yl)iminomethyl]propanoic acid (PubChem CID 54398224) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is 3-oxo-3-propan-2-yloxy-2-[(2-pyridin-3-ylpyrimidin-4-yl)iminomethyl]propanoic acid.

Molecular Properties

Compound Name3-oxo-3-propan-2-yloxy-2-[(2-pyridin-3-ylpyrimidin-4-yl)iminomethyl]propanoic acid
PubChem CID54398224
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Name3-oxo-3-propan-2-yloxy-2-[(2-pyridin-3-ylpyrimidin-4-yl)iminomethyl]propanoic acid
SMILESCC(C)OC(=O)C(/C=N/c1ccnc(-c2cccnc2)n1)C(=O)O
InChIInChI=1S/C16H16N4O4/c1-10(2)24-16(23)12(15(21)22)9-19-13-5-7-18-14(20-13)11-4-3-6-17-8-11/h3-10,12H,1-2H3,(H,21,22)/b19-9+
InChIKeyKKUUYQANMBOMMF-DJKKODMXSA-N
XLogP1.89
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-propan-2-yloxy-2-[(2-pyridin-3-ylpyrimidin-4-yl)iminomethyl]propanoic acid?
The IUPAC name of 3-oxo-3-propan-2-yloxy-2-[(2-pyridin-3-ylpyrimidin-4-yl)iminomethyl]propanoic acid (CID 54398224) is 3-oxo-3-propan-2-yloxy-2-[(2-pyridin-3-ylpyrimidin-4-yl)iminomethyl]propanoic acid.
What is the SMILES notation for 3-oxo-3-propan-2-yloxy-2-[(2-pyridin-3-ylpyrimidin-4-yl)iminomethyl]propanoic acid?
The canonical SMILES for 3-oxo-3-propan-2-yloxy-2-[(2-pyridin-3-ylpyrimidin-4-yl)iminomethyl]propanoic acid is CC(C)OC(=O)C(/C=N/c1ccnc(-c2cccnc2)n1)C(=O)O.
What is the InChIKey of 3-oxo-3-propan-2-yloxy-2-[(2-pyridin-3-ylpyrimidin-4-yl)iminomethyl]propanoic acid?
The InChIKey is KKUUYQANMBOMMF-DJKKODMXSA-N. The full InChI is InChI=1S/C16H16N4O4/c1-10(2)24-16(23)12(15(21)22)9-19-13-5-7-18-14(20-13)11-4-3-6-17-8-11/h3-10,12H,1-2H3,(H,21,22)/b19-9+.
What are the key properties of 3-oxo-3-propan-2-yloxy-2-[(2-pyridin-3-ylpyrimidin-4-yl)iminomethyl]propanoic acid?
3-oxo-3-propan-2-yloxy-2-[(2-pyridin-3-ylpyrimidin-4-yl)iminomethyl]propanoic acid has a molecular weight of 328.33 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-propan-2-yloxy-2-[(2-pyridin-3-ylpyrimidin-4-yl)iminomethyl]propanoic acid is sourced from PubChem (CID 54398224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).