4-(2-imidazol-1-ylethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid

C11H12N4O3S — CID 43350637

IUPAC4-(2-imidazol-1-ylethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCCn2ccnc2)c1C(=O)O
InChIInChI=1S/C11H12N4O3S/c1-7-8(10(16)17)9(14-11(18)13-7)19-5-4-15-3-2-12-6-15/h2-3,6H,4-5H2,1H3,(H,16,17)(H,13,14,18)
InChIKeyRKBXCUHFOFPBMP-UHFFFAOYSA-N
MW280.31 g/mol
LogP0.77
Rot. Bonds5

About 4-(2-imidazol-1-ylethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid

4-(2-imidazol-1-ylethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 43350637) has the molecular formula C11H12N4O3S and a molecular weight of 280.31 g/mol. Its IUPAC name is 4-(2-imidazol-1-ylethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(2-imidazol-1-ylethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID43350637
Molecular FormulaC11H12N4O3S
Molecular Weight280.31 g/mol
Exact Mass280.06
IUPAC Name4-(2-imidazol-1-ylethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCCn2ccnc2)c1C(=O)O
InChIInChI=1S/C11H12N4O3S/c1-7-8(10(16)17)9(14-11(18)13-7)19-5-4-15-3-2-12-6-15/h2-3,6H,4-5H2,1H3,(H,16,17)(H,13,14,18)
InChIKeyRKBXCUHFOFPBMP-UHFFFAOYSA-N
XLogP0.77
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-imidazol-1-ylethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(2-imidazol-1-ylethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (CID 43350637) is 4-(2-imidazol-1-ylethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(2-imidazol-1-ylethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(2-imidazol-1-ylethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is Cc1[nH]c(=O)nc(SCCn2ccnc2)c1C(=O)O.
What is the InChIKey of 4-(2-imidazol-1-ylethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is RKBXCUHFOFPBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S/c1-7-8(10(16)17)9(14-11(18)13-7)19-5-4-15-3-2-12-6-15/h2-3,6H,4-5H2,1H3,(H,16,17)(H,13,14,18).
What are the key properties of 4-(2-imidazol-1-ylethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
4-(2-imidazol-1-ylethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 280.31 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-imidazol-1-ylethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 43350637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).