2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C12H14N6OS — CID 86809032

IUPAC2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(NCc3c(C)n[nH]c3C)sc2n1
InChIInChI=1S/C12H14N6OS/c1-6-4-10(19)18-12(14-6)20-11(17-18)13-5-9-7(2)15-16-8(9)3/h4H,5H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyJAHFFFLJYGXDMM-UHFFFAOYSA-N
MW290.35 g/mol
LogP1.41
Rot. Bonds3

About 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 86809032) has the molecular formula C12H14N6OS and a molecular weight of 290.35 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID86809032
Molecular FormulaC12H14N6OS
Molecular Weight290.35 g/mol
Exact Mass290.09
IUPAC Name2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(NCc3c(C)n[nH]c3C)sc2n1
InChIInChI=1S/C12H14N6OS/c1-6-4-10(19)18-12(14-6)20-11(17-18)13-5-9-7(2)15-16-8(9)3/h4H,5H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyJAHFFFLJYGXDMM-UHFFFAOYSA-N
XLogP1.41
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 86809032) is 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1cc(=O)n2nc(NCc3c(C)n[nH]c3C)sc2n1.
What is the InChIKey of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is JAHFFFLJYGXDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6OS/c1-6-4-10(19)18-12(14-6)20-11(17-18)13-5-9-7(2)15-16-8(9)3/h4H,5H2,1-3H3,(H,13,17)(H,15,16).
What are the key properties of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 290.35 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 86809032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).