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

C13H10ClN3O3 — CID 22473475

IUPAC4-(3-chlorophenyl)-5-cyano-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid
SMILESCC1=C(C#N)C(c2cccc(Cl)c2)N(C(=O)O)C(=O)N1
InChIInChI=1S/C13H10ClN3O3/c1-7-10(6-15)11(8-3-2-4-9(14)5-8)17(13(19)20)12(18)16-7/h2-5,11H,1H3,(H,16,18)(H,19,20)
InChIKeyPWBCEYUDTAROOK-UHFFFAOYSA-N
MW291.69 g/mol
LogP2.88
Rot. Bonds1

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

4-(3-chlorophenyl)-5-cyano-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid (PubChem CID 22473475) has the molecular formula C13H10ClN3O3 and a molecular weight of 291.69 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-5-cyano-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-chlorophenyl)-5-cyano-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid
PubChem CID22473475
Molecular FormulaC13H10ClN3O3
Molecular Weight291.69 g/mol
Exact Mass291.04
IUPAC Name4-(3-chlorophenyl)-5-cyano-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid
SMILESCC1=C(C#N)C(c2cccc(Cl)c2)N(C(=O)O)C(=O)N1
InChIInChI=1S/C13H10ClN3O3/c1-7-10(6-15)11(8-3-2-4-9(14)5-8)17(13(19)20)12(18)16-7/h2-5,11H,1H3,(H,16,18)(H,19,20)
InChIKeyPWBCEYUDTAROOK-UHFFFAOYSA-N
XLogP2.88
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.69
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-5-cyano-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid?
The IUPAC name of 4-(3-chlorophenyl)-5-cyano-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid (CID 22473475) is 4-(3-chlorophenyl)-5-cyano-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid.
What is the SMILES notation for 4-(3-chlorophenyl)-5-cyano-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid?
The canonical SMILES for 4-(3-chlorophenyl)-5-cyano-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid is CC1=C(C#N)C(c2cccc(Cl)c2)N(C(=O)O)C(=O)N1.
What is the InChIKey of 4-(3-chlorophenyl)-5-cyano-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid?
The InChIKey is PWBCEYUDTAROOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O3/c1-7-10(6-15)11(8-3-2-4-9(14)5-8)17(13(19)20)12(18)16-7/h2-5,11H,1H3,(H,16,18)(H,19,20).
What are the key properties of 4-(3-chlorophenyl)-5-cyano-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid?
4-(3-chlorophenyl)-5-cyano-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid has a molecular weight of 291.69 g/mol, XLogP of 2.88, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-5-cyano-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid is sourced from PubChem (CID 22473475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).