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

C12H10N4O2S — CID 79999278

IUPAC2-[(4-amino-1,3-benzoxazol-2-yl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESNc1cccc2oc(CSc3nccc(=O)[nH]3)nc12
InChIInChI=1S/C12H10N4O2S/c13-7-2-1-3-8-11(7)16-10(18-8)6-19-12-14-5-4-9(17)15-12/h1-5H,6,13H2,(H,14,15,17)
InChIKeyAMDVDBAMQUNQDR-UHFFFAOYSA-N
MW274.31 g/mol
LogP1.79
Rot. Bonds3

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

2-[(4-amino-1,3-benzoxazol-2-yl)methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 79999278) has the molecular formula C12H10N4O2S and a molecular weight of 274.31 g/mol. Its IUPAC name is 2-[(4-amino-1,3-benzoxazol-2-yl)methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(4-amino-1,3-benzoxazol-2-yl)methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID79999278
Molecular FormulaC12H10N4O2S
Molecular Weight274.31 g/mol
Exact Mass274.05
IUPAC Name2-[(4-amino-1,3-benzoxazol-2-yl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESNc1cccc2oc(CSc3nccc(=O)[nH]3)nc12
InChIInChI=1S/C12H10N4O2S/c13-7-2-1-3-8-11(7)16-10(18-8)6-19-12-14-5-4-9(17)15-12/h1-5H,6,13H2,(H,14,15,17)
InChIKeyAMDVDBAMQUNQDR-UHFFFAOYSA-N
XLogP1.79
TPSA97.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.79
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-[(4-amino-1,3-benzoxazol-2-yl)methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[(4-amino-1,3-benzoxazol-2-yl)methylsulfanyl]-1H-pyrimidin-6-one (CID 79999278) is 2-[(4-amino-1,3-benzoxazol-2-yl)methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(4-amino-1,3-benzoxazol-2-yl)methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(4-amino-1,3-benzoxazol-2-yl)methylsulfanyl]-1H-pyrimidin-6-one is Nc1cccc2oc(CSc3nccc(=O)[nH]3)nc12.
What is the InChIKey of 2-[(4-amino-1,3-benzoxazol-2-yl)methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is AMDVDBAMQUNQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2S/c13-7-2-1-3-8-11(7)16-10(18-8)6-19-12-14-5-4-9(17)15-12/h1-5H,6,13H2,(H,14,15,17).
What are the key properties of 2-[(4-amino-1,3-benzoxazol-2-yl)methylsulfanyl]-1H-pyrimidin-6-one?
2-[(4-amino-1,3-benzoxazol-2-yl)methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 274.31 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-1,3-benzoxazol-2-yl)methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 79999278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).