4-(furan-3-ylmethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid

C14H16N2O3S — CID 83172613

IUPAC4-(furan-3-ylmethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCc1nc(C(C)C)nc(SCc2ccoc2)c1C(=O)O
InChIInChI=1S/C14H16N2O3S/c1-8(2)12-15-9(3)11(14(17)18)13(16-12)20-7-10-4-5-19-6-10/h4-6,8H,7H2,1-3H3,(H,17,18)
InChIKeyLIRKHVCQXQNQCA-UHFFFAOYSA-N
MW292.36 g/mol
LogP3.49
Rot. Bonds5

About 4-(furan-3-ylmethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid

4-(furan-3-ylmethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid (PubChem CID 83172613) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 4-(furan-3-ylmethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(furan-3-ylmethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid
PubChem CID83172613
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name4-(furan-3-ylmethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCc1nc(C(C)C)nc(SCc2ccoc2)c1C(=O)O
InChIInChI=1S/C14H16N2O3S/c1-8(2)12-15-9(3)11(14(17)18)13(16-12)20-7-10-4-5-19-6-10/h4-6,8H,7H2,1-3H3,(H,17,18)
InChIKeyLIRKHVCQXQNQCA-UHFFFAOYSA-N
XLogP3.49
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(furan-3-ylmethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(furan-3-ylmethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-(furan-3-ylmethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid (CID 83172613) is 4-(furan-3-ylmethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(furan-3-ylmethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(furan-3-ylmethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid is Cc1nc(C(C)C)nc(SCc2ccoc2)c1C(=O)O.
What is the InChIKey of 4-(furan-3-ylmethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid?
The InChIKey is LIRKHVCQXQNQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-8(2)12-15-9(3)11(14(17)18)13(16-12)20-7-10-4-5-19-6-10/h4-6,8H,7H2,1-3H3,(H,17,18).
What are the key properties of 4-(furan-3-ylmethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid?
4-(furan-3-ylmethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid has a molecular weight of 292.36 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-3-ylmethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 83172613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).