2-[4,6-dimethyl-1-(1,2-oxazol-3-ylmethyl)-2-oxopyrimidin-5-yl]propanoic acid

C13H15N3O4 — CID 81178318

IUPAC2-[4,6-dimethyl-1-(1,2-oxazol-3-ylmethyl)-2-oxopyrimidin-5-yl]propanoic acid
SMILESCc1nc(=O)n(Cc2ccon2)c(C)c1C(C)C(=O)O
InChIInChI=1S/C13H15N3O4/c1-7(12(17)18)11-8(2)14-13(19)16(9(11)3)6-10-4-5-20-15-10/h4-5,7H,6H2,1-3H3,(H,17,18)
InChIKeyIJXPGRHHLBGMEM-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.08
Rot. Bonds4

About 2-[4,6-dimethyl-1-(1,2-oxazol-3-ylmethyl)-2-oxopyrimidin-5-yl]propanoic acid

2-[4,6-dimethyl-1-(1,2-oxazol-3-ylmethyl)-2-oxopyrimidin-5-yl]propanoic acid (PubChem CID 81178318) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-[4,6-dimethyl-1-(1,2-oxazol-3-ylmethyl)-2-oxopyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[4,6-dimethyl-1-(1,2-oxazol-3-ylmethyl)-2-oxopyrimidin-5-yl]propanoic acid
PubChem CID81178318
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name2-[4,6-dimethyl-1-(1,2-oxazol-3-ylmethyl)-2-oxopyrimidin-5-yl]propanoic acid
SMILESCc1nc(=O)n(Cc2ccon2)c(C)c1C(C)C(=O)O
InChIInChI=1S/C13H15N3O4/c1-7(12(17)18)11-8(2)14-13(19)16(9(11)3)6-10-4-5-20-15-10/h4-5,7H,6H2,1-3H3,(H,17,18)
InChIKeyIJXPGRHHLBGMEM-UHFFFAOYSA-N
XLogP1.08
TPSA98.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4,6-dimethyl-1-(1,2-oxazol-3-ylmethyl)-2-oxopyrimidin-5-yl]propanoic acid?
The IUPAC name of 2-[4,6-dimethyl-1-(1,2-oxazol-3-ylmethyl)-2-oxopyrimidin-5-yl]propanoic acid (CID 81178318) is 2-[4,6-dimethyl-1-(1,2-oxazol-3-ylmethyl)-2-oxopyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 2-[4,6-dimethyl-1-(1,2-oxazol-3-ylmethyl)-2-oxopyrimidin-5-yl]propanoic acid?
The canonical SMILES for 2-[4,6-dimethyl-1-(1,2-oxazol-3-ylmethyl)-2-oxopyrimidin-5-yl]propanoic acid is Cc1nc(=O)n(Cc2ccon2)c(C)c1C(C)C(=O)O.
What is the InChIKey of 2-[4,6-dimethyl-1-(1,2-oxazol-3-ylmethyl)-2-oxopyrimidin-5-yl]propanoic acid?
The InChIKey is IJXPGRHHLBGMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-7(12(17)18)11-8(2)14-13(19)16(9(11)3)6-10-4-5-20-15-10/h4-5,7H,6H2,1-3H3,(H,17,18).
What are the key properties of 2-[4,6-dimethyl-1-(1,2-oxazol-3-ylmethyl)-2-oxopyrimidin-5-yl]propanoic acid?
2-[4,6-dimethyl-1-(1,2-oxazol-3-ylmethyl)-2-oxopyrimidin-5-yl]propanoic acid has a molecular weight of 277.28 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-dimethyl-1-(1,2-oxazol-3-ylmethyl)-2-oxopyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 81178318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).