2-[(2-amino-6-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one

C11H10FN3OS — CID 63331549

IUPAC2-[(2-amino-6-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESNc1cccc(F)c1CSc1nccc(=O)[nH]1
InChIInChI=1S/C11H10FN3OS/c12-8-2-1-3-9(13)7(8)6-17-11-14-5-4-10(16)15-11/h1-5H,6,13H2,(H,14,15,16)
InChIKeyPDYKBTUNZWVZQF-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.78
Rot. Bonds3

About 2-[(2-amino-6-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one

2-[(2-amino-6-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 63331549) has the molecular formula C11H10FN3OS and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-[(2-amino-6-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2-amino-6-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID63331549
Molecular FormulaC11H10FN3OS
Molecular Weight251.29 g/mol
Exact Mass251.05
IUPAC Name2-[(2-amino-6-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESNc1cccc(F)c1CSc1nccc(=O)[nH]1
InChIInChI=1S/C11H10FN3OS/c12-8-2-1-3-9(13)7(8)6-17-11-14-5-4-10(16)15-11/h1-5H,6,13H2,(H,14,15,16)
InChIKeyPDYKBTUNZWVZQF-UHFFFAOYSA-N
XLogP1.78
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(2-amino-6-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2-amino-6-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one (CID 63331549) is 2-[(2-amino-6-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2-amino-6-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2-amino-6-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one is Nc1cccc(F)c1CSc1nccc(=O)[nH]1.
What is the InChIKey of 2-[(2-amino-6-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is PDYKBTUNZWVZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3OS/c12-8-2-1-3-9(13)7(8)6-17-11-14-5-4-10(16)15-11/h1-5H,6,13H2,(H,14,15,16).
What are the key properties of 2-[(2-amino-6-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
2-[(2-amino-6-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 251.29 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-6-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 63331549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).