2-(4,6-dimethylpyrimidin-2-yl)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one

C13H14N6OS2 — CID 53324607

IUPAC2-(4,6-dimethylpyrimidin-2-yl)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one
SMILESCc1cc(C)nc(-n2[nH]c(CSc3nnc(C)s3)cc2=O)n1
InChIInChI=1S/C13H14N6OS2/c1-7-4-8(2)15-12(14-7)19-11(20)5-10(18-19)6-21-13-17-16-9(3)22-13/h4-5,18H,6H2,1-3H3
InChIKeyINWMOOAYCLOPJH-UHFFFAOYSA-N
MW334.43 g/mol
LogP2.02
Rot. Bonds4

About 2-(4,6-dimethylpyrimidin-2-yl)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one

2-(4,6-dimethylpyrimidin-2-yl)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one (PubChem CID 53324607) has the molecular formula C13H14N6OS2 and a molecular weight of 334.43 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one
PubChem CID53324607
Molecular FormulaC13H14N6OS2
Molecular Weight334.43 g/mol
Exact Mass334.07
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one
SMILESCc1cc(C)nc(-n2[nH]c(CSc3nnc(C)s3)cc2=O)n1
InChIInChI=1S/C13H14N6OS2/c1-7-4-8(2)15-12(14-7)19-11(20)5-10(18-19)6-21-13-17-16-9(3)22-13/h4-5,18H,6H2,1-3H3
InChIKeyINWMOOAYCLOPJH-UHFFFAOYSA-N
XLogP2.02
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.43
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one (CID 53324607) is 2-(4,6-dimethylpyrimidin-2-yl)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one is Cc1cc(C)nc(-n2[nH]c(CSc3nnc(C)s3)cc2=O)n1.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one?
The InChIKey is INWMOOAYCLOPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6OS2/c1-7-4-8(2)15-12(14-7)19-11(20)5-10(18-19)6-21-13-17-16-9(3)22-13/h4-5,18H,6H2,1-3H3.
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one?
2-(4,6-dimethylpyrimidin-2-yl)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one has a molecular weight of 334.43 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one is sourced from PubChem (CID 53324607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).