6-methyl-2-oxo-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1H-pyrimidine-5-carboxylic acid

C12H14N4O4S — CID 43352650

IUPAC6-methyl-2-oxo-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1H-pyrimidine-5-carboxylic acid
SMILESCCCc1noc(CSc2nc(=O)[nH]c(C)c2C(=O)O)n1
InChIInChI=1S/C12H14N4O4S/c1-3-4-7-14-8(20-16-7)5-21-10-9(11(17)18)6(2)13-12(19)15-10/h3-5H2,1-2H3,(H,17,18)(H,13,15,19)
InChIKeyNNLMSRKTKOSRCU-UHFFFAOYSA-N
MW310.34 g/mol
LogP1.40
Rot. Bonds6

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

6-methyl-2-oxo-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1H-pyrimidine-5-carboxylic acid (PubChem CID 43352650) has the molecular formula C12H14N4O4S and a molecular weight of 310.34 g/mol. Its IUPAC name is 6-methyl-2-oxo-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-oxo-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1H-pyrimidine-5-carboxylic acid
PubChem CID43352650
Molecular FormulaC12H14N4O4S
Molecular Weight310.34 g/mol
Exact Mass310.07
IUPAC Name6-methyl-2-oxo-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1H-pyrimidine-5-carboxylic acid
SMILESCCCc1noc(CSc2nc(=O)[nH]c(C)c2C(=O)O)n1
InChIInChI=1S/C12H14N4O4S/c1-3-4-7-14-8(20-16-7)5-21-10-9(11(17)18)6(2)13-12(19)15-10/h3-5H2,1-2H3,(H,17,18)(H,13,15,19)
InChIKeyNNLMSRKTKOSRCU-UHFFFAOYSA-N
XLogP1.40
TPSA121.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-oxo-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 6-methyl-2-oxo-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1H-pyrimidine-5-carboxylic acid (CID 43352650) is 6-methyl-2-oxo-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 6-methyl-2-oxo-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 6-methyl-2-oxo-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1H-pyrimidine-5-carboxylic acid is CCCc1noc(CSc2nc(=O)[nH]c(C)c2C(=O)O)n1.
What is the InChIKey of 6-methyl-2-oxo-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1H-pyrimidine-5-carboxylic acid?
The InChIKey is NNLMSRKTKOSRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S/c1-3-4-7-14-8(20-16-7)5-21-10-9(11(17)18)6(2)13-12(19)15-10/h3-5H2,1-2H3,(H,17,18)(H,13,15,19).
What are the key properties of 6-methyl-2-oxo-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1H-pyrimidine-5-carboxylic acid?
6-methyl-2-oxo-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1H-pyrimidine-5-carboxylic acid has a molecular weight of 310.34 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-oxo-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 43352650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).