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

C16H12N4O3S — CID 22473525

IUPAC5-cyano-6-methyl-2-oxo-4-(4-phenyl-1,3-thiazol-5-yl)-1,4-dihydropyrimidine-3-carboxylic acid
SMILESCC1=C(C#N)C(c2scnc2-c2ccccc2)N(C(=O)O)C(=O)N1
InChIInChI=1S/C16H12N4O3S/c1-9-11(7-17)13(20(16(22)23)15(21)19-9)14-12(18-8-24-14)10-5-3-2-4-6-10/h2-6,8,13H,1H3,(H,19,21)(H,22,23)
InChIKeyYDXYWUJCOGFLKI-UHFFFAOYSA-N
MW340.36 g/mol
LogP3.35
Rot. Bonds2

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

5-cyano-6-methyl-2-oxo-4-(4-phenyl-1,3-thiazol-5-yl)-1,4-dihydropyrimidine-3-carboxylic acid (PubChem CID 22473525) has the molecular formula C16H12N4O3S and a molecular weight of 340.36 g/mol. Its IUPAC name is 5-cyano-6-methyl-2-oxo-4-(4-phenyl-1,3-thiazol-5-yl)-1,4-dihydropyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name5-cyano-6-methyl-2-oxo-4-(4-phenyl-1,3-thiazol-5-yl)-1,4-dihydropyrimidine-3-carboxylic acid
PubChem CID22473525
Molecular FormulaC16H12N4O3S
Molecular Weight340.36 g/mol
Exact Mass340.06
IUPAC Name5-cyano-6-methyl-2-oxo-4-(4-phenyl-1,3-thiazol-5-yl)-1,4-dihydropyrimidine-3-carboxylic acid
SMILESCC1=C(C#N)C(c2scnc2-c2ccccc2)N(C(=O)O)C(=O)N1
InChIInChI=1S/C16H12N4O3S/c1-9-11(7-17)13(20(16(22)23)15(21)19-9)14-12(18-8-24-14)10-5-3-2-4-6-10/h2-6,8,13H,1H3,(H,19,21)(H,22,23)
InChIKeyYDXYWUJCOGFLKI-UHFFFAOYSA-N
XLogP3.35
TPSA106.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-6-methyl-2-oxo-4-(4-phenyl-1,3-thiazol-5-yl)-1,4-dihydropyrimidine-3-carboxylic acid?
The IUPAC name of 5-cyano-6-methyl-2-oxo-4-(4-phenyl-1,3-thiazol-5-yl)-1,4-dihydropyrimidine-3-carboxylic acid (CID 22473525) is 5-cyano-6-methyl-2-oxo-4-(4-phenyl-1,3-thiazol-5-yl)-1,4-dihydropyrimidine-3-carboxylic acid.
What is the SMILES notation for 5-cyano-6-methyl-2-oxo-4-(4-phenyl-1,3-thiazol-5-yl)-1,4-dihydropyrimidine-3-carboxylic acid?
The canonical SMILES for 5-cyano-6-methyl-2-oxo-4-(4-phenyl-1,3-thiazol-5-yl)-1,4-dihydropyrimidine-3-carboxylic acid is CC1=C(C#N)C(c2scnc2-c2ccccc2)N(C(=O)O)C(=O)N1.
What is the InChIKey of 5-cyano-6-methyl-2-oxo-4-(4-phenyl-1,3-thiazol-5-yl)-1,4-dihydropyrimidine-3-carboxylic acid?
The InChIKey is YDXYWUJCOGFLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O3S/c1-9-11(7-17)13(20(16(22)23)15(21)19-9)14-12(18-8-24-14)10-5-3-2-4-6-10/h2-6,8,13H,1H3,(H,19,21)(H,22,23).
What are the key properties of 5-cyano-6-methyl-2-oxo-4-(4-phenyl-1,3-thiazol-5-yl)-1,4-dihydropyrimidine-3-carboxylic acid?
5-cyano-6-methyl-2-oxo-4-(4-phenyl-1,3-thiazol-5-yl)-1,4-dihydropyrimidine-3-carboxylic acid has a molecular weight of 340.36 g/mol, XLogP of 3.35, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-6-methyl-2-oxo-4-(4-phenyl-1,3-thiazol-5-yl)-1,4-dihydropyrimidine-3-carboxylic acid is sourced from PubChem (CID 22473525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).