2-(4-amino-2-fluorophenyl)sulfanyl-4-methyl-1H-pyrimidin-6-one

C11H10FN3OS — CID 135881330

IUPAC2-(4-amino-2-fluorophenyl)sulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(Sc2ccc(N)cc2F)n1
InChIInChI=1S/C11H10FN3OS/c1-6-4-10(16)15-11(14-6)17-9-3-2-7(13)5-8(9)12/h2-5H,13H2,1H3,(H,14,15,16)
InChIKeyWMDZSTPDVDZTRI-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.95
Rot. Bonds2

About 2-(4-amino-2-fluorophenyl)sulfanyl-4-methyl-1H-pyrimidin-6-one

2-(4-amino-2-fluorophenyl)sulfanyl-4-methyl-1H-pyrimidin-6-one (PubChem CID 135881330) has the molecular formula C11H10FN3OS and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-(4-amino-2-fluorophenyl)sulfanyl-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-amino-2-fluorophenyl)sulfanyl-4-methyl-1H-pyrimidin-6-one
PubChem CID135881330
Molecular FormulaC11H10FN3OS
Molecular Weight251.29 g/mol
Exact Mass251.05
IUPAC Name2-(4-amino-2-fluorophenyl)sulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(Sc2ccc(N)cc2F)n1
InChIInChI=1S/C11H10FN3OS/c1-6-4-10(16)15-11(14-6)17-9-3-2-7(13)5-8(9)12/h2-5H,13H2,1H3,(H,14,15,16)
InChIKeyWMDZSTPDVDZTRI-UHFFFAOYSA-N
XLogP1.95
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.95
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-(4-amino-2-fluorophenyl)sulfanyl-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-amino-2-fluorophenyl)sulfanyl-4-methyl-1H-pyrimidin-6-one (CID 135881330) is 2-(4-amino-2-fluorophenyl)sulfanyl-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-amino-2-fluorophenyl)sulfanyl-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-amino-2-fluorophenyl)sulfanyl-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(Sc2ccc(N)cc2F)n1.
What is the InChIKey of 2-(4-amino-2-fluorophenyl)sulfanyl-4-methyl-1H-pyrimidin-6-one?
The InChIKey is WMDZSTPDVDZTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3OS/c1-6-4-10(16)15-11(14-6)17-9-3-2-7(13)5-8(9)12/h2-5H,13H2,1H3,(H,14,15,16).
What are the key properties of 2-(4-amino-2-fluorophenyl)sulfanyl-4-methyl-1H-pyrimidin-6-one?
2-(4-amino-2-fluorophenyl)sulfanyl-4-methyl-1H-pyrimidin-6-one has a molecular weight of 251.29 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-fluorophenyl)sulfanyl-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135881330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).