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

C13H9Cl2N3O3 — CID 91297046

IUPAC5-cyano-4-(2,3-dichlorophenyl)-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxylic acid
SMILESCC1=NC(=O)N(C(=O)O)C(c2cccc(Cl)c2Cl)C1C#N
InChIInChI=1S/C13H9Cl2N3O3/c1-6-8(5-16)11(18(13(20)21)12(19)17-6)7-3-2-4-9(14)10(7)15/h2-4,8,11H,1H3,(H,20,21)
InChIKeyHXKRZXKFHSKERL-UHFFFAOYSA-N
MW326.14 g/mol
LogP3.75
Rot. Bonds1

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

5-cyano-4-(2,3-dichlorophenyl)-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxylic acid (PubChem CID 91297046) has the molecular formula C13H9Cl2N3O3 and a molecular weight of 326.14 g/mol. Its IUPAC name is 5-cyano-4-(2,3-dichlorophenyl)-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name5-cyano-4-(2,3-dichlorophenyl)-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxylic acid
PubChem CID91297046
Molecular FormulaC13H9Cl2N3O3
Molecular Weight326.14 g/mol
Exact Mass325.00
IUPAC Name5-cyano-4-(2,3-dichlorophenyl)-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxylic acid
SMILESCC1=NC(=O)N(C(=O)O)C(c2cccc(Cl)c2Cl)C1C#N
InChIInChI=1S/C13H9Cl2N3O3/c1-6-8(5-16)11(18(13(20)21)12(19)17-6)7-3-2-4-9(14)10(7)15/h2-4,8,11H,1H3,(H,20,21)
InChIKeyHXKRZXKFHSKERL-UHFFFAOYSA-N
XLogP3.75
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.14
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-4-(2,3-dichlorophenyl)-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxylic acid?
The IUPAC name of 5-cyano-4-(2,3-dichlorophenyl)-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxylic acid (CID 91297046) is 5-cyano-4-(2,3-dichlorophenyl)-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxylic acid.
What is the SMILES notation for 5-cyano-4-(2,3-dichlorophenyl)-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxylic acid?
The canonical SMILES for 5-cyano-4-(2,3-dichlorophenyl)-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxylic acid is CC1=NC(=O)N(C(=O)O)C(c2cccc(Cl)c2Cl)C1C#N.
What is the InChIKey of 5-cyano-4-(2,3-dichlorophenyl)-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxylic acid?
The InChIKey is HXKRZXKFHSKERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2N3O3/c1-6-8(5-16)11(18(13(20)21)12(19)17-6)7-3-2-4-9(14)10(7)15/h2-4,8,11H,1H3,(H,20,21).
What are the key properties of 5-cyano-4-(2,3-dichlorophenyl)-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxylic acid?
5-cyano-4-(2,3-dichlorophenyl)-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxylic acid has a molecular weight of 326.14 g/mol, XLogP of 3.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-4-(2,3-dichlorophenyl)-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxylic acid is sourced from PubChem (CID 91297046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).