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

C12H10N4O2S — CID 114585563

IUPAC4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(Sc2nc3cc(N)ccc3o2)cc(=O)[nH]1
InChIInChI=1S/C12H10N4O2S/c1-6-14-10(17)5-11(15-6)19-12-16-8-4-7(13)2-3-9(8)18-12/h2-5H,13H2,1H3,(H,14,15,17)
InChIKeyYURKSBCREWGJQJ-UHFFFAOYSA-N
MW274.31 g/mol
LogP1.95
Rot. Bonds2

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

4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 114585563) has the molecular formula C12H10N4O2S and a molecular weight of 274.31 g/mol. Its IUPAC name is 4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-methyl-1H-pyrimidin-6-one
PubChem CID114585563
Molecular FormulaC12H10N4O2S
Molecular Weight274.31 g/mol
Exact Mass274.05
IUPAC Name4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(Sc2nc3cc(N)ccc3o2)cc(=O)[nH]1
InChIInChI=1S/C12H10N4O2S/c1-6-14-10(17)5-11(15-6)19-12-16-8-4-7(13)2-3-9(8)18-12/h2-5H,13H2,1H3,(H,14,15,17)
InChIKeyYURKSBCREWGJQJ-UHFFFAOYSA-N
XLogP1.95
TPSA97.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.95
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 4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-methyl-1H-pyrimidin-6-one (CID 114585563) is 4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-methyl-1H-pyrimidin-6-one is Cc1nc(Sc2nc3cc(N)ccc3o2)cc(=O)[nH]1.
What is the InChIKey of 4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is YURKSBCREWGJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2S/c1-6-14-10(17)5-11(15-6)19-12-16-8-4-7(13)2-3-9(8)18-12/h2-5H,13H2,1H3,(H,14,15,17).
What are the key properties of 4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-methyl-1H-pyrimidin-6-one?
4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 274.31 g/mol, XLogP of 1.95, 2 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-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 114585563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).