4-[5-(4-chlorophenyl)-1,3-oxazol-4-yl]-5-cyano-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid

C16H11ClN4O4 — CID 22473452

IUPAC4-[5-(4-chlorophenyl)-1,3-oxazol-4-yl]-5-cyano-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid
SMILESCC1=C(C#N)C(c2ncoc2-c2ccc(Cl)cc2)N(C(=O)O)C(=O)N1
InChIInChI=1S/C16H11ClN4O4/c1-8-11(6-18)13(21(16(23)24)15(22)20-8)12-14(25-7-19-12)9-2-4-10(17)5-3-9/h2-5,7,13H,1H3,(H,20,22)(H,23,24)
InChIKeyXWLXWVQISZQRHN-UHFFFAOYSA-N
MW358.74 g/mol
LogP3.54
Rot. Bonds2

About 4-[5-(4-chlorophenyl)-1,3-oxazol-4-yl]-5-cyano-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid

4-[5-(4-chlorophenyl)-1,3-oxazol-4-yl]-5-cyano-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid (PubChem CID 22473452) has the molecular formula C16H11ClN4O4 and a molecular weight of 358.74 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)-1,3-oxazol-4-yl]-5-cyano-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)-1,3-oxazol-4-yl]-5-cyano-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid
PubChem CID22473452
Molecular FormulaC16H11ClN4O4
Molecular Weight358.74 g/mol
Exact Mass358.05
IUPAC Name4-[5-(4-chlorophenyl)-1,3-oxazol-4-yl]-5-cyano-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid
SMILESCC1=C(C#N)C(c2ncoc2-c2ccc(Cl)cc2)N(C(=O)O)C(=O)N1
InChIInChI=1S/C16H11ClN4O4/c1-8-11(6-18)13(21(16(23)24)15(22)20-8)12-14(25-7-19-12)9-2-4-10(17)5-3-9/h2-5,7,13H,1H3,(H,20,22)(H,23,24)
InChIKeyXWLXWVQISZQRHN-UHFFFAOYSA-N
XLogP3.54
TPSA119.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.74
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chlorophenyl)-1,3-oxazol-4-yl]-5-cyano-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid?
The IUPAC name of 4-[5-(4-chlorophenyl)-1,3-oxazol-4-yl]-5-cyano-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid (CID 22473452) is 4-[5-(4-chlorophenyl)-1,3-oxazol-4-yl]-5-cyano-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid.
What is the SMILES notation for 4-[5-(4-chlorophenyl)-1,3-oxazol-4-yl]-5-cyano-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid?
The canonical SMILES for 4-[5-(4-chlorophenyl)-1,3-oxazol-4-yl]-5-cyano-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid is CC1=C(C#N)C(c2ncoc2-c2ccc(Cl)cc2)N(C(=O)O)C(=O)N1.
What is the InChIKey of 4-[5-(4-chlorophenyl)-1,3-oxazol-4-yl]-5-cyano-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid?
The InChIKey is XWLXWVQISZQRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O4/c1-8-11(6-18)13(21(16(23)24)15(22)20-8)12-14(25-7-19-12)9-2-4-10(17)5-3-9/h2-5,7,13H,1H3,(H,20,22)(H,23,24).
What are the key properties of 4-[5-(4-chlorophenyl)-1,3-oxazol-4-yl]-5-cyano-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid?
4-[5-(4-chlorophenyl)-1,3-oxazol-4-yl]-5-cyano-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid has a molecular weight of 358.74 g/mol, XLogP of 3.54, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chlorophenyl)-1,3-oxazol-4-yl]-5-cyano-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid is sourced from PubChem (CID 22473452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).