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

C11H9F2N3OS — CID 114585554

IUPAC4-(4-amino-2,6-difluorophenyl)sulfanyl-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(Sc2c(F)cc(N)cc2F)cc(=O)[nH]1
InChIInChI=1S/C11H9F2N3OS/c1-5-15-9(17)4-10(16-5)18-11-7(12)2-6(14)3-8(11)13/h2-4H,14H2,1H3,(H,15,16,17)
InChIKeyVRDPAZBGYBOEQF-UHFFFAOYSA-N
MW269.28 g/mol
LogP2.09
Rot. Bonds2

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

4-(4-amino-2,6-difluorophenyl)sulfanyl-2-methyl-1H-pyrimidin-6-one (PubChem CID 114585554) has the molecular formula C11H9F2N3OS and a molecular weight of 269.28 g/mol. Its IUPAC name is 4-(4-amino-2,6-difluorophenyl)sulfanyl-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-amino-2,6-difluorophenyl)sulfanyl-2-methyl-1H-pyrimidin-6-one
PubChem CID114585554
Molecular FormulaC11H9F2N3OS
Molecular Weight269.28 g/mol
Exact Mass269.04
IUPAC Name4-(4-amino-2,6-difluorophenyl)sulfanyl-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(Sc2c(F)cc(N)cc2F)cc(=O)[nH]1
InChIInChI=1S/C11H9F2N3OS/c1-5-15-9(17)4-10(16-5)18-11-7(12)2-6(14)3-8(11)13/h2-4H,14H2,1H3,(H,15,16,17)
InChIKeyVRDPAZBGYBOEQF-UHFFFAOYSA-N
XLogP2.09
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 52.09
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 4-(4-amino-2,6-difluorophenyl)sulfanyl-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-amino-2,6-difluorophenyl)sulfanyl-2-methyl-1H-pyrimidin-6-one (CID 114585554) is 4-(4-amino-2,6-difluorophenyl)sulfanyl-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-amino-2,6-difluorophenyl)sulfanyl-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-amino-2,6-difluorophenyl)sulfanyl-2-methyl-1H-pyrimidin-6-one is Cc1nc(Sc2c(F)cc(N)cc2F)cc(=O)[nH]1.
What is the InChIKey of 4-(4-amino-2,6-difluorophenyl)sulfanyl-2-methyl-1H-pyrimidin-6-one?
The InChIKey is VRDPAZBGYBOEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3OS/c1-5-15-9(17)4-10(16-5)18-11-7(12)2-6(14)3-8(11)13/h2-4H,14H2,1H3,(H,15,16,17).
What are the key properties of 4-(4-amino-2,6-difluorophenyl)sulfanyl-2-methyl-1H-pyrimidin-6-one?
4-(4-amino-2,6-difluorophenyl)sulfanyl-2-methyl-1H-pyrimidin-6-one has a molecular weight of 269.28 g/mol, XLogP of 2.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2,6-difluorophenyl)sulfanyl-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 114585554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).