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

C11H12N4O3S — CID 43350630

IUPAC6-methyl-4-[(1-methylpyrazol-4-yl)methylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCc2cnn(C)c2)c1C(=O)O
InChIInChI=1S/C11H12N4O3S/c1-6-8(10(16)17)9(14-11(18)13-6)19-5-7-3-12-15(2)4-7/h3-4H,5H2,1-2H3,(H,16,17)(H,13,14,18)
InChIKeyBMRIXAFEBLXABS-UHFFFAOYSA-N
MW280.31 g/mol
LogP0.80
Rot. Bonds4

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

6-methyl-4-[(1-methylpyrazol-4-yl)methylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 43350630) has the molecular formula C11H12N4O3S and a molecular weight of 280.31 g/mol. Its IUPAC name is 6-methyl-4-[(1-methylpyrazol-4-yl)methylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name6-methyl-4-[(1-methylpyrazol-4-yl)methylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID43350630
Molecular FormulaC11H12N4O3S
Molecular Weight280.31 g/mol
Exact Mass280.06
IUPAC Name6-methyl-4-[(1-methylpyrazol-4-yl)methylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCc2cnn(C)c2)c1C(=O)O
InChIInChI=1S/C11H12N4O3S/c1-6-8(10(16)17)9(14-11(18)13-6)19-5-7-3-12-15(2)4-7/h3-4H,5H2,1-2H3,(H,16,17)(H,13,14,18)
InChIKeyBMRIXAFEBLXABS-UHFFFAOYSA-N
XLogP0.80
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[(1-methylpyrazol-4-yl)methylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 6-methyl-4-[(1-methylpyrazol-4-yl)methylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid (CID 43350630) is 6-methyl-4-[(1-methylpyrazol-4-yl)methylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 6-methyl-4-[(1-methylpyrazol-4-yl)methylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 6-methyl-4-[(1-methylpyrazol-4-yl)methylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid is Cc1[nH]c(=O)nc(SCc2cnn(C)c2)c1C(=O)O.
What is the InChIKey of 6-methyl-4-[(1-methylpyrazol-4-yl)methylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is BMRIXAFEBLXABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S/c1-6-8(10(16)17)9(14-11(18)13-6)19-5-7-3-12-15(2)4-7/h3-4H,5H2,1-2H3,(H,16,17)(H,13,14,18).
What are the key properties of 6-methyl-4-[(1-methylpyrazol-4-yl)methylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid?
6-methyl-4-[(1-methylpyrazol-4-yl)methylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 280.31 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[(1-methylpyrazol-4-yl)methylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 43350630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).