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

C13H20N4O2S — CID 62016850

IUPAC7-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCC(CC)N(CCO)Cc1cc(=O)n2ncsc2n1
InChIInChI=1S/C13H20N4O2S/c1-3-11(4-2)16(5-6-18)8-10-7-12(19)17-13(15-10)20-9-14-17/h7,9,11,18H,3-6,8H2,1-2H3
InChIKeyXMQBHDZKFBIZMK-UHFFFAOYSA-N
MW296.40 g/mol
LogP1.13
Rot. Bonds7

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

7-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 62016850) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is 7-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID62016850
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name7-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCC(CC)N(CCO)Cc1cc(=O)n2ncsc2n1
InChIInChI=1S/C13H20N4O2S/c1-3-11(4-2)16(5-6-18)8-10-7-12(19)17-13(15-10)20-9-14-17/h7,9,11,18H,3-6,8H2,1-2H3
InChIKeyXMQBHDZKFBIZMK-UHFFFAOYSA-N
XLogP1.13
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one with MolForge

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Related Compounds

3-[ethyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]butanoic acid
CID 62825862
7-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 107485086
2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]acetic acid
CID 60839851
4-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]-1,3-thiazole-2-carbohydrazide
CID 63584999
N-ethyl-N-[4-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]-1,3-thiazol-2-yl]acetamide
CID 62015492
(2S)-2-amino-3-methyl-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid
CID 106443430
2-methyl-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid
CID 64915906
2-ethyl-7-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 62015995
7-[[4-(1-aminopropyl)triazol-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 106228127
2-amino-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid
CID 43385562
(2R)-2-amino-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid
CID 61142420
7-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 60690141

Frequently Asked Questions

What is the IUPAC name of 7-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 62016850) is 7-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCC(CC)N(CCO)Cc1cc(=O)n2ncsc2n1.
What is the InChIKey of 7-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is XMQBHDZKFBIZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-3-11(4-2)16(5-6-18)8-10-7-12(19)17-13(15-10)20-9-14-17/h7,9,11,18H,3-6,8H2,1-2H3.
What are the key properties of 7-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 296.40 g/mol, XLogP of 1.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 62016850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).