4-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-2-ethyl-6-methylpyrimidine-5-carboxylic acid

C13H15ClN4O2S — CID 43514319

IUPAC4-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-2-ethyl-6-methylpyrimidine-5-carboxylic acid
SMILESCCc1nc(C)c(C(=O)O)c(SCc2ncc(Cl)n2C)n1
InChIInChI=1S/C13H15ClN4O2S/c1-4-9-16-7(2)11(13(19)20)12(17-9)21-6-10-15-5-8(14)18(10)3/h5H,4,6H2,1-3H3,(H,19,20)
InChIKeyXQYZAWYICMZHOR-UHFFFAOYSA-N
MW326.81 g/mol
LogP2.72
Rot. Bonds5

About 4-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-2-ethyl-6-methylpyrimidine-5-carboxylic acid

4-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-2-ethyl-6-methylpyrimidine-5-carboxylic acid (PubChem CID 43514319) has the molecular formula C13H15ClN4O2S and a molecular weight of 326.81 g/mol. Its IUPAC name is 4-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-2-ethyl-6-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-2-ethyl-6-methylpyrimidine-5-carboxylic acid
PubChem CID43514319
Molecular FormulaC13H15ClN4O2S
Molecular Weight326.81 g/mol
Exact Mass326.06
IUPAC Name4-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-2-ethyl-6-methylpyrimidine-5-carboxylic acid
SMILESCCc1nc(C)c(C(=O)O)c(SCc2ncc(Cl)n2C)n1
InChIInChI=1S/C13H15ClN4O2S/c1-4-9-16-7(2)11(13(19)20)12(17-9)21-6-10-15-5-8(14)18(10)3/h5H,4,6H2,1-3H3,(H,19,20)
InChIKeyXQYZAWYICMZHOR-UHFFFAOYSA-N
XLogP2.72
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-2-ethyl-6-methylpyrimidine-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

Related Compounds

2-ethyl-4-methyl-6-[(1-methylpyrazol-4-yl)methylsulfanyl]pyrimidine-5-carboxylic acid
CID 43514339
2-ethyl-4-methyl-6-(2,2,2-trifluoroethylsulfanyl)pyrimidine-5-carboxylic acid
CID 43514386
2-ethyl-4-methyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidine-5-carboxylic acid
CID 16778338
2-ethyl-4-methyl-6-octylsulfanylpyrimidine-5-carboxylic acid
CID 43514325
4-[2-(carbamoylamino)-2-oxoethyl]sulfanyl-2-ethyl-6-methylpyrimidine-5-carboxylic acid
CID 43514403
2-ethyl-4-[3-(ethylamino)-3-oxopropyl]sulfanyl-6-methylpyrimidine-5-carboxylic acid
CID 62325820
4-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2-ethyl-6-methylpyrimidine-5-carboxylic acid
CID 43514289
4-(2-butoxyethylsulfanyl)-2-ethyl-6-methylpyrimidine-5-carboxylic acid
CID 61483132
3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-1-phenyl-1,2,4-triazole
CID 34905160
5-chloro-2-[(4-chlorophenyl)sulfanylmethyl]-1-methylimidazole
CID 86908683
4-(3-ethoxy-2-hydroxypropyl)sulfanyl-2-ethyl-6-methylpyrimidine-5-carboxylic acid
CID 63932512
3-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-methylimidazole-4-carboxylic acid
CID 65172745

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-2-ethyl-6-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-2-ethyl-6-methylpyrimidine-5-carboxylic acid (CID 43514319) is 4-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-2-ethyl-6-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-2-ethyl-6-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-2-ethyl-6-methylpyrimidine-5-carboxylic acid is CCc1nc(C)c(C(=O)O)c(SCc2ncc(Cl)n2C)n1.
What is the InChIKey of 4-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-2-ethyl-6-methylpyrimidine-5-carboxylic acid?
The InChIKey is XQYZAWYICMZHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2S/c1-4-9-16-7(2)11(13(19)20)12(17-9)21-6-10-15-5-8(14)18(10)3/h5H,4,6H2,1-3H3,(H,19,20).
What are the key properties of 4-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-2-ethyl-6-methylpyrimidine-5-carboxylic acid?
4-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-2-ethyl-6-methylpyrimidine-5-carboxylic acid has a molecular weight of 326.81 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-2-ethyl-6-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 43514319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).