7-[[bis(2-hydroxyethyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C12H18N4O3S — CID 60686717

IUPAC7-[[bis(2-hydroxyethyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(CN(CCO)CCO)nc2s1
InChIInChI=1S/C12H18N4O3S/c1-2-10-14-16-11(19)7-9(13-12(16)20-10)8-15(3-5-17)4-6-18/h7,17-18H,2-6,8H2,1H3
InChIKeyNQQRVSVUSZJAHI-UHFFFAOYSA-N
MW298.37 g/mol
LogP-0.50
Rot. Bonds7

About 7-[[bis(2-hydroxyethyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-[[bis(2-hydroxyethyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 60686717) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is 7-[[bis(2-hydroxyethyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[bis(2-hydroxyethyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID60686717
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC Name7-[[bis(2-hydroxyethyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(CN(CCO)CCO)nc2s1
InChIInChI=1S/C12H18N4O3S/c1-2-10-14-16-11(19)7-9(13-12(16)20-10)8-15(3-5-17)4-6-18/h7,17-18H,2-6,8H2,1H3
InChIKeyNQQRVSVUSZJAHI-UHFFFAOYSA-N
XLogP-0.50
TPSA90.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[[bis(2-hydroxyethyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[bis(2-hydroxyethyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 60686717) is 7-[[bis(2-hydroxyethyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[bis(2-hydroxyethyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[bis(2-hydroxyethyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1nn2c(=O)cc(CN(CCO)CCO)nc2s1.
What is the InChIKey of 7-[[bis(2-hydroxyethyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is NQQRVSVUSZJAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-2-10-14-16-11(19)7-9(13-12(16)20-10)8-15(3-5-17)4-6-18/h7,17-18H,2-6,8H2,1H3.
What are the key properties of 7-[[bis(2-hydroxyethyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[[bis(2-hydroxyethyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 298.37 g/mol, XLogP of -0.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[bis(2-hydroxyethyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 60686717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).