3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one

C9H11N5OS — CID 80608016

IUPAC3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
SMILESCCNc1nnc(Cn2cnccc2=O)s1
InChIInChI=1S/C9H11N5OS/c1-2-11-9-13-12-7(16-9)5-14-6-10-4-3-8(14)15/h3-4,6H,2,5H2,1H3,(H,11,13)
InChIKeyBZMUEVXIOXFJOX-UHFFFAOYSA-N
MW237.29 g/mol
LogP0.57
Rot. Bonds4

About 3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one

3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one (PubChem CID 80608016) has the molecular formula C9H11N5OS and a molecular weight of 237.29 g/mol. Its IUPAC name is 3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
PubChem CID80608016
Molecular FormulaC9H11N5OS
Molecular Weight237.29 g/mol
Exact Mass237.07
IUPAC Name3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
SMILESCCNc1nnc(Cn2cnccc2=O)s1
InChIInChI=1S/C9H11N5OS/c1-2-11-9-13-12-7(16-9)5-14-6-10-4-3-8(14)15/h3-4,6H,2,5H2,1H3,(H,11,13)
InChIKeyBZMUEVXIOXFJOX-UHFFFAOYSA-N
XLogP0.57
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.29
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one?
The IUPAC name of 3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one (CID 80608016) is 3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one is CCNc1nnc(Cn2cnccc2=O)s1.
What is the InChIKey of 3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one?
The InChIKey is BZMUEVXIOXFJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5OS/c1-2-11-9-13-12-7(16-9)5-14-6-10-4-3-8(14)15/h3-4,6H,2,5H2,1H3,(H,11,13).
What are the key properties of 3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one?
3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one has a molecular weight of 237.29 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 80608016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).