4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-ethyl-1H-pyrimidin-6-one

C13H12N4O2S — CID 114585562

IUPAC4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-ethyl-1H-pyrimidin-6-one
SMILESCCc1nc(Sc2nc3cc(N)ccc3o2)cc(=O)[nH]1
InChIInChI=1S/C13H12N4O2S/c1-2-10-16-11(18)6-12(17-10)20-13-15-8-5-7(14)3-4-9(8)19-13/h3-6H,2,14H2,1H3,(H,16,17,18)
InChIKeyUQOLREKSGUSIDM-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.21
Rot. Bonds3

About 4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-ethyl-1H-pyrimidin-6-one

4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-ethyl-1H-pyrimidin-6-one (PubChem CID 114585562) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is 4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-ethyl-1H-pyrimidin-6-one
PubChem CID114585562
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC Name4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-ethyl-1H-pyrimidin-6-one
SMILESCCc1nc(Sc2nc3cc(N)ccc3o2)cc(=O)[nH]1
InChIInChI=1S/C13H12N4O2S/c1-2-10-16-11(18)6-12(17-10)20-13-15-8-5-7(14)3-4-9(8)19-13/h3-6H,2,14H2,1H3,(H,16,17,18)
InChIKeyUQOLREKSGUSIDM-UHFFFAOYSA-N
XLogP2.21
TPSA97.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-methyl-1H-pyrimidin-6-one
CID 114585563
4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-ethyl-1H-pyrimidin-6-one
CID 114585578
4-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-2-ethyl-1H-pyrimidin-6-one
CID 114585533
2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-1H-pyrimidin-6-one
CID 79891059
2-(6-propylpyrimidin-4-yl)sulfanyl-1,3-benzoxazol-5-amine
CID 61370820
3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-1-ethylpyrazin-2-one
CID 62929743
N-[4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]phenyl]acetamide
CID 79881629
2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1,3-benzoxazol-5-amine
CID 61371809
2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-ethyl-N-methylacetamide
CID 61359830
2-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-1,3-benzoxazol-5-amine
CID 104565784
3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]butan-2-ol
CID 107770293
2-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzoxazol-5-amine
CID 62549155

Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-ethyl-1H-pyrimidin-6-one (CID 114585562) is 4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-ethyl-1H-pyrimidin-6-one is CCc1nc(Sc2nc3cc(N)ccc3o2)cc(=O)[nH]1.
What is the InChIKey of 4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-ethyl-1H-pyrimidin-6-one?
The InChIKey is UQOLREKSGUSIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S/c1-2-10-16-11(18)6-12(17-10)20-13-15-8-5-7(14)3-4-9(8)19-13/h3-6H,2,14H2,1H3,(H,16,17,18).
What are the key properties of 4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-ethyl-1H-pyrimidin-6-one?
4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-ethyl-1H-pyrimidin-6-one has a molecular weight of 288.33 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 114585562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).