4-[[(6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one

C8H8N4O2S — CID 136803560

IUPAC4-[[(6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one
SMILESO=c1cc(NCc2csc(=O)[nH]2)nc[nH]1
InChIInChI=1S/C8H8N4O2S/c13-7-1-6(10-4-11-7)9-2-5-3-15-8(14)12-5/h1,3-4H,2H2,(H,12,14)(H2,9,10,11,13)
InChIKeyUZSWHJHURGYWKB-UHFFFAOYSA-N
MW224.25 g/mol
LogP0.13
Rot. Bonds3

About 4-[[(6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one

4-[[(6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 136803560) has the molecular formula C8H8N4O2S and a molecular weight of 224.25 g/mol. Its IUPAC name is 4-[[(6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[(6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one
PubChem CID136803560
Molecular FormulaC8H8N4O2S
Molecular Weight224.25 g/mol
Exact Mass224.04
IUPAC Name4-[[(6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one
SMILESO=c1cc(NCc2csc(=O)[nH]2)nc[nH]1
InChIInChI=1S/C8H8N4O2S/c13-7-1-6(10-4-11-7)9-2-5-3-15-8(14)12-5/h1,3-4H,2H2,(H,12,14)(H2,9,10,11,13)
InChIKeyUZSWHJHURGYWKB-UHFFFAOYSA-N
XLogP0.13
TPSA90.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[(6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one (CID 136803560) is 4-[[(6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[(6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[(6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one is O=c1cc(NCc2csc(=O)[nH]2)nc[nH]1.
What is the InChIKey of 4-[[(6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is UZSWHJHURGYWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O2S/c13-7-1-6(10-4-11-7)9-2-5-3-15-8(14)12-5/h1,3-4H,2H2,(H,12,14)(H2,9,10,11,13).
What are the key properties of 4-[[(6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one?
4-[[(6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 224.25 g/mol, XLogP of 0.13, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 136803560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).