6-methyl-2-oxo-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]-1H-pyrimidine-5-carboxylic acid

C13H16N4O3S — CID 64771423

IUPAC6-methyl-2-oxo-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCc2ccn(C(C)C)n2)c1C(=O)O
InChIInChI=1S/C13H16N4O3S/c1-7(2)17-5-4-9(16-17)6-21-11-10(12(18)19)8(3)14-13(20)15-11/h4-5,7H,6H2,1-3H3,(H,18,19)(H,14,15,20)
InChIKeyXIXRNCMNZVAFCI-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.85
Rot. Bonds5

About 6-methyl-2-oxo-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]-1H-pyrimidine-5-carboxylic acid

6-methyl-2-oxo-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]-1H-pyrimidine-5-carboxylic acid (PubChem CID 64771423) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 6-methyl-2-oxo-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-oxo-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]-1H-pyrimidine-5-carboxylic acid
PubChem CID64771423
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name6-methyl-2-oxo-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCc2ccn(C(C)C)n2)c1C(=O)O
InChIInChI=1S/C13H16N4O3S/c1-7(2)17-5-4-9(16-17)6-21-11-10(12(18)19)8(3)14-13(20)15-11/h4-5,7H,6H2,1-3H3,(H,18,19)(H,14,15,20)
InChIKeyXIXRNCMNZVAFCI-UHFFFAOYSA-N
XLogP1.85
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-oxo-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 6-methyl-2-oxo-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]-1H-pyrimidine-5-carboxylic acid (CID 64771423) is 6-methyl-2-oxo-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 6-methyl-2-oxo-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 6-methyl-2-oxo-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]-1H-pyrimidine-5-carboxylic acid is Cc1[nH]c(=O)nc(SCc2ccn(C(C)C)n2)c1C(=O)O.
What is the InChIKey of 6-methyl-2-oxo-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]-1H-pyrimidine-5-carboxylic acid?
The InChIKey is XIXRNCMNZVAFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-7(2)17-5-4-9(16-17)6-21-11-10(12(18)19)8(3)14-13(20)15-11/h4-5,7H,6H2,1-3H3,(H,18,19)(H,14,15,20).
What are the key properties of 6-methyl-2-oxo-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]-1H-pyrimidine-5-carboxylic acid?
6-methyl-2-oxo-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]-1H-pyrimidine-5-carboxylic acid has a molecular weight of 308.36 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-oxo-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 64771423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).