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

C11H8N4O2S — CID 79891059

IUPAC2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-1H-pyrimidin-6-one
SMILESNc1ccc2oc(Sc3nccc(=O)[nH]3)nc2c1
InChIInChI=1S/C11H8N4O2S/c12-6-1-2-8-7(5-6)14-11(17-8)18-10-13-4-3-9(16)15-10/h1-5H,12H2,(H,13,15,16)
InChIKeyLZQDQQVGTCZRPZ-UHFFFAOYSA-N
MW260.28 g/mol
LogP1.64
Rot. Bonds2

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

2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-1H-pyrimidin-6-one (PubChem CID 79891059) has the molecular formula C11H8N4O2S and a molecular weight of 260.28 g/mol. Its IUPAC name is 2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-1H-pyrimidin-6-one
PubChem CID79891059
Molecular FormulaC11H8N4O2S
Molecular Weight260.28 g/mol
Exact Mass260.04
IUPAC Name2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-1H-pyrimidin-6-one
SMILESNc1ccc2oc(Sc3nccc(=O)[nH]3)nc2c1
InChIInChI=1S/C11H8N4O2S/c12-6-1-2-8-7(5-6)14-11(17-8)18-10-13-4-3-9(16)15-10/h1-5H,12H2,(H,13,15,16)
InChIKeyLZQDQQVGTCZRPZ-UHFFFAOYSA-N
XLogP1.64
TPSA97.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-1H-pyrimidin-6-one (CID 79891059) is 2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-1H-pyrimidin-6-one is Nc1ccc2oc(Sc3nccc(=O)[nH]3)nc2c1.
What is the InChIKey of 2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-1H-pyrimidin-6-one?
The InChIKey is LZQDQQVGTCZRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O2S/c12-6-1-2-8-7(5-6)14-11(17-8)18-10-13-4-3-9(16)15-10/h1-5H,12H2,(H,13,15,16).
What are the key properties of 2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-1H-pyrimidin-6-one?
2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-1H-pyrimidin-6-one has a molecular weight of 260.28 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 79891059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).