4-[(5-carboxyfuran-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid

C12H10N2O6S — CID 43169942

IUPAC4-[(5-carboxyfuran-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCc2ccc(C(=O)O)o2)c1C(=O)O
InChIInChI=1S/C12H10N2O6S/c1-5-8(11(17)18)9(14-12(19)13-5)21-4-6-2-3-7(20-6)10(15)16/h2-3H,4H2,1H3,(H,15,16)(H,17,18)(H,13,14,19)
InChIKeyCUOJQMXSBNMPQB-UHFFFAOYSA-N
MW310.29 g/mol
LogP1.36
Rot. Bonds5

About 4-[(5-carboxyfuran-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid

4-[(5-carboxyfuran-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 43169942) has the molecular formula C12H10N2O6S and a molecular weight of 310.29 g/mol. Its IUPAC name is 4-[(5-carboxyfuran-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(5-carboxyfuran-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID43169942
Molecular FormulaC12H10N2O6S
Molecular Weight310.29 g/mol
Exact Mass310.03
IUPAC Name4-[(5-carboxyfuran-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCc2ccc(C(=O)O)o2)c1C(=O)O
InChIInChI=1S/C12H10N2O6S/c1-5-8(11(17)18)9(14-12(19)13-5)21-4-6-2-3-7(20-6)10(15)16/h2-3H,4H2,1H3,(H,15,16)(H,17,18)(H,13,14,19)
InChIKeyCUOJQMXSBNMPQB-UHFFFAOYSA-N
XLogP1.36
TPSA133.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-carboxyfuran-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(5-carboxyfuran-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (CID 43169942) is 4-[(5-carboxyfuran-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(5-carboxyfuran-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(5-carboxyfuran-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is Cc1[nH]c(=O)nc(SCc2ccc(C(=O)O)o2)c1C(=O)O.
What is the InChIKey of 4-[(5-carboxyfuran-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is CUOJQMXSBNMPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O6S/c1-5-8(11(17)18)9(14-12(19)13-5)21-4-6-2-3-7(20-6)10(15)16/h2-3H,4H2,1H3,(H,15,16)(H,17,18)(H,13,14,19).
What are the key properties of 4-[(5-carboxyfuran-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
4-[(5-carboxyfuran-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 310.29 g/mol, XLogP of 1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-carboxyfuran-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 43169942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).