2-(2-methylpropyl)-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C18H23N7OS — CID 20939008

IUPAC2-(2-methylpropyl)-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCC(C)Cc1nn2c(=O)cc(CN3CCN(c4ncccn4)CC3)nc2s1
InChIInChI=1S/C18H23N7OS/c1-13(2)10-15-22-25-16(26)11-14(21-18(25)27-15)12-23-6-8-24(9-7-23)17-19-4-3-5-20-17/h3-5,11,13H,6-10,12H2,1-2H3
InChIKeyJHZJARZWNXOCEU-UHFFFAOYSA-N
MW385.50 g/mol
LogP1.46
Rot. Bonds5

About 2-(2-methylpropyl)-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-(2-methylpropyl)-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 20939008) has the molecular formula C18H23N7OS and a molecular weight of 385.50 g/mol. Its IUPAC name is 2-(2-methylpropyl)-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-(2-methylpropyl)-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID20939008
Molecular FormulaC18H23N7OS
Molecular Weight385.50 g/mol
Exact Mass385.17
IUPAC Name2-(2-methylpropyl)-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCC(C)Cc1nn2c(=O)cc(CN3CCN(c4ncccn4)CC3)nc2s1
InChIInChI=1S/C18H23N7OS/c1-13(2)10-15-22-25-16(26)11-14(21-18(25)27-15)12-23-6-8-24(9-7-23)17-19-4-3-5-20-17/h3-5,11,13H,6-10,12H2,1-2H3
InChIKeyJHZJARZWNXOCEU-UHFFFAOYSA-N
XLogP1.46
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-(2-methylpropyl)-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 20939008) is 2-(2-methylpropyl)-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-(2-methylpropyl)-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-(2-methylpropyl)-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CC(C)Cc1nn2c(=O)cc(CN3CCN(c4ncccn4)CC3)nc2s1.
What is the InChIKey of 2-(2-methylpropyl)-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is JHZJARZWNXOCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7OS/c1-13(2)10-15-22-25-16(26)11-14(21-18(25)27-15)12-23-6-8-24(9-7-23)17-19-4-3-5-20-17/h3-5,11,13H,6-10,12H2,1-2H3.
What are the key properties of 2-(2-methylpropyl)-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-(2-methylpropyl)-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 385.50 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 20939008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).