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

C12H14N4O3S — CID 102999474

IUPAC6-methyl-4-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCCc2cnn(C)c2)c1C(=O)O
InChIInChI=1S/C12H14N4O3S/c1-7-9(11(17)18)10(15-12(19)14-7)20-4-3-8-5-13-16(2)6-8/h5-6H,3-4H2,1-2H3,(H,17,18)(H,14,15,19)
InChIKeyOZIZTNMSNBVNAX-UHFFFAOYSA-N
MW294.34 g/mol
LogP0.84
Rot. Bonds5

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

6-methyl-4-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 102999474) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 6-methyl-4-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name6-methyl-4-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID102999474
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name6-methyl-4-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCCc2cnn(C)c2)c1C(=O)O
InChIInChI=1S/C12H14N4O3S/c1-7-9(11(17)18)10(15-12(19)14-7)20-4-3-8-5-13-16(2)6-8/h5-6H,3-4H2,1-2H3,(H,17,18)(H,14,15,19)
InChIKeyOZIZTNMSNBVNAX-UHFFFAOYSA-N
XLogP0.84
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 6-methyl-4-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid (CID 102999474) is 6-methyl-4-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 6-methyl-4-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 6-methyl-4-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid is Cc1[nH]c(=O)nc(SCCc2cnn(C)c2)c1C(=O)O.
What is the InChIKey of 6-methyl-4-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is OZIZTNMSNBVNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-7-9(11(17)18)10(15-12(19)14-7)20-4-3-8-5-13-16(2)6-8/h5-6H,3-4H2,1-2H3,(H,17,18)(H,14,15,19).
What are the key properties of 6-methyl-4-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid?
6-methyl-4-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 294.34 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 102999474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).