4-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one

C8H9N5O2S — CID 136803554

IUPAC4-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one
SMILESNc1c(NCc2csc(=O)[nH]2)nc[nH]c1=O
InChIInChI=1S/C8H9N5O2S/c9-5-6(11-3-12-7(5)14)10-1-4-2-16-8(15)13-4/h2-3H,1,9H2,(H,13,15)(H2,10,11,12,14)
InChIKeyBNOABUUFWDWRMG-UHFFFAOYSA-N
MW239.26 g/mol
LogP-0.29
Rot. Bonds3

About 4-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one

4-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 136803554) has the molecular formula C8H9N5O2S and a molecular weight of 239.26 g/mol. Its IUPAC name is 4-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one
PubChem CID136803554
Molecular FormulaC8H9N5O2S
Molecular Weight239.26 g/mol
Exact Mass239.05
IUPAC Name4-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one
SMILESNc1c(NCc2csc(=O)[nH]2)nc[nH]c1=O
InChIInChI=1S/C8H9N5O2S/c9-5-6(11-3-12-7(5)14)10-1-4-2-16-8(15)13-4/h2-3H,1,9H2,(H,13,15)(H2,10,11,12,14)
InChIKeyBNOABUUFWDWRMG-UHFFFAOYSA-N
XLogP-0.29
TPSA116.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.26
LogP ≤ 5-0.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one (CID 136803554) is 4-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one is Nc1c(NCc2csc(=O)[nH]2)nc[nH]c1=O.
What is the InChIKey of 4-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is BNOABUUFWDWRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O2S/c9-5-6(11-3-12-7(5)14)10-1-4-2-16-8(15)13-4/h2-3H,1,9H2,(H,13,15)(H2,10,11,12,14).
What are the key properties of 4-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one?
4-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 239.26 g/mol, XLogP of -0.29, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 136803554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).