2-ethyl-7-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C13H18N4O2S — CID 62014943

IUPAC2-ethyl-7-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(CN3CCCC3CO)nc2s1
InChIInChI=1S/C13H18N4O2S/c1-2-11-15-17-12(19)6-9(14-13(17)20-11)7-16-5-3-4-10(16)8-18/h6,10,18H,2-5,7-8H2,1H3
InChIKeyKYIHALJGODMTEE-UHFFFAOYSA-N
MW294.38 g/mol
LogP0.67
Rot. Bonds4

About 2-ethyl-7-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-ethyl-7-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 62014943) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-ethyl-7-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-ethyl-7-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID62014943
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name2-ethyl-7-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(CN3CCCC3CO)nc2s1
InChIInChI=1S/C13H18N4O2S/c1-2-11-15-17-12(19)6-9(14-13(17)20-11)7-16-5-3-4-10(16)8-18/h6,10,18H,2-5,7-8H2,1H3
InChIKeyKYIHALJGODMTEE-UHFFFAOYSA-N
XLogP0.67
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-ethyl-7-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 62014943) is 2-ethyl-7-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-ethyl-7-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-ethyl-7-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1nn2c(=O)cc(CN3CCCC3CO)nc2s1.
What is the InChIKey of 2-ethyl-7-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is KYIHALJGODMTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-2-11-15-17-12(19)6-9(14-13(17)20-11)7-16-5-3-4-10(16)8-18/h6,10,18H,2-5,7-8H2,1H3.
What are the key properties of 2-ethyl-7-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-ethyl-7-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 294.38 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 62014943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).