2-ethyl-4-methyl-6-[(1-methylpyrazol-4-yl)methylsulfanyl]pyrimidine-5-carboxylic acid

C13H16N4O2S — CID 43514339

IUPAC2-ethyl-4-methyl-6-[(1-methylpyrazol-4-yl)methylsulfanyl]pyrimidine-5-carboxylic acid
SMILESCCc1nc(C)c(C(=O)O)c(SCc2cnn(C)c2)n1
InChIInChI=1S/C13H16N4O2S/c1-4-10-15-8(2)11(13(18)19)12(16-10)20-7-9-5-14-17(3)6-9/h5-6H,4,7H2,1-3H3,(H,18,19)
InChIKeyXBUKTPKLVMBAJI-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.07
Rot. Bonds5

About 2-ethyl-4-methyl-6-[(1-methylpyrazol-4-yl)methylsulfanyl]pyrimidine-5-carboxylic acid

2-ethyl-4-methyl-6-[(1-methylpyrazol-4-yl)methylsulfanyl]pyrimidine-5-carboxylic acid (PubChem CID 43514339) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-ethyl-4-methyl-6-[(1-methylpyrazol-4-yl)methylsulfanyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-4-methyl-6-[(1-methylpyrazol-4-yl)methylsulfanyl]pyrimidine-5-carboxylic acid
PubChem CID43514339
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name2-ethyl-4-methyl-6-[(1-methylpyrazol-4-yl)methylsulfanyl]pyrimidine-5-carboxylic acid
SMILESCCc1nc(C)c(C(=O)O)c(SCc2cnn(C)c2)n1
InChIInChI=1S/C13H16N4O2S/c1-4-10-15-8(2)11(13(18)19)12(16-10)20-7-9-5-14-17(3)6-9/h5-6H,4,7H2,1-3H3,(H,18,19)
InChIKeyXBUKTPKLVMBAJI-UHFFFAOYSA-N
XLogP2.07
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-2-ethyl-6-methylpyrimidine-5-carboxylic acid
CID 43514319
2-ethyl-4-methyl-6-(2,2,2-trifluoroethylsulfanyl)pyrimidine-5-carboxylic acid
CID 43514386
4-[2-(carbamoylamino)-2-oxoethyl]sulfanyl-2-ethyl-6-methylpyrimidine-5-carboxylic acid
CID 43514403
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
2,4-dimethyl-6-[(1-methyltriazol-4-yl)methylsulfanyl]pyrimidine-5-carboxylic acid
CID 107041016
4-[(1-methylpyrazol-4-yl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79555153
4-(3-ethoxy-2-hydroxypropyl)sulfanyl-2-ethyl-6-methylpyrimidine-5-carboxylic acid
CID 63932512
ethane;4-ethyl-1-methylpyrazole
CID 143829284
5,6-diethyl-3-[(1-methylpyrazol-4-yl)methylamino]pyridazine-4-carboxylic acid
CID 80517516
4-[(5-bromothiophen-3-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid
CID 43514125
acetic acid;2-[4-methyl-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine
CID 154904355

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-methyl-6-[(1-methylpyrazol-4-yl)methylsulfanyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-ethyl-4-methyl-6-[(1-methylpyrazol-4-yl)methylsulfanyl]pyrimidine-5-carboxylic acid (CID 43514339) is 2-ethyl-4-methyl-6-[(1-methylpyrazol-4-yl)methylsulfanyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-ethyl-4-methyl-6-[(1-methylpyrazol-4-yl)methylsulfanyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-ethyl-4-methyl-6-[(1-methylpyrazol-4-yl)methylsulfanyl]pyrimidine-5-carboxylic acid is CCc1nc(C)c(C(=O)O)c(SCc2cnn(C)c2)n1.
What is the InChIKey of 2-ethyl-4-methyl-6-[(1-methylpyrazol-4-yl)methylsulfanyl]pyrimidine-5-carboxylic acid?
The InChIKey is XBUKTPKLVMBAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-4-10-15-8(2)11(13(18)19)12(16-10)20-7-9-5-14-17(3)6-9/h5-6H,4,7H2,1-3H3,(H,18,19).
What are the key properties of 2-ethyl-4-methyl-6-[(1-methylpyrazol-4-yl)methylsulfanyl]pyrimidine-5-carboxylic acid?
2-ethyl-4-methyl-6-[(1-methylpyrazol-4-yl)methylsulfanyl]pyrimidine-5-carboxylic acid has a molecular weight of 292.36 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-methyl-6-[(1-methylpyrazol-4-yl)methylsulfanyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 43514339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).