2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C15H20N6OS — CID 133444995

IUPAC2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCc1cc(=O)n2nc(NCc3cn(C)nc3CC)sc2n1
InChIInChI=1S/C15H20N6OS/c1-4-6-11-7-13(22)21-15(17-11)23-14(19-21)16-8-10-9-20(3)18-12(10)5-2/h7,9H,4-6,8H2,1-3H3,(H,16,19)
InChIKeyWTXZNIDWACMCLN-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.01
Rot. Bonds6

About 2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 133444995) has the molecular formula C15H20N6OS and a molecular weight of 332.43 g/mol. Its IUPAC name is 2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID133444995
Molecular FormulaC15H20N6OS
Molecular Weight332.43 g/mol
Exact Mass332.14
IUPAC Name2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCc1cc(=O)n2nc(NCc3cn(C)nc3CC)sc2n1
InChIInChI=1S/C15H20N6OS/c1-4-6-11-7-13(22)21-15(17-11)23-14(19-21)16-8-10-9-20(3)18-12(10)5-2/h7,9H,4-6,8H2,1-3H3,(H,16,19)
InChIKeyWTXZNIDWACMCLN-UHFFFAOYSA-N
XLogP2.01
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 133444995) is 2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCCc1cc(=O)n2nc(NCc3cn(C)nc3CC)sc2n1.
What is the InChIKey of 2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is WTXZNIDWACMCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6OS/c1-4-6-11-7-13(22)21-15(17-11)23-14(19-21)16-8-10-9-20(3)18-12(10)5-2/h7,9H,4-6,8H2,1-3H3,(H,16,19).
What are the key properties of 2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 332.43 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 133444995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).