2-amino-5-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

C11H7ClF3N3OS — CID 137079393

IUPAC2-amino-5-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESNc1nc(C(F)(F)F)c(Sc2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C11H7ClF3N3OS/c12-5-1-3-6(4-2-5)20-7-8(11(13,14)15)17-10(16)18-9(7)19/h1-4H,(H3,16,17,18,19)
InChIKeyOPXLZKNTEREFRZ-UHFFFAOYSA-N
MW321.71 g/mol
LogP3.18
Rot. Bonds2

About 2-amino-5-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-amino-5-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 137079393) has the molecular formula C11H7ClF3N3OS and a molecular weight of 321.71 g/mol. Its IUPAC name is 2-amino-5-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-5-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID137079393
Molecular FormulaC11H7ClF3N3OS
Molecular Weight321.71 g/mol
Exact Mass321.00
IUPAC Name2-amino-5-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESNc1nc(C(F)(F)F)c(Sc2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C11H7ClF3N3OS/c12-5-1-3-6(4-2-5)20-7-8(11(13,14)15)17-10(16)18-9(7)19/h1-4H,(H3,16,17,18,19)
InChIKeyOPXLZKNTEREFRZ-UHFFFAOYSA-N
XLogP3.18
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.71
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-5-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 137079393) is 2-amino-5-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-5-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-5-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is Nc1nc(C(F)(F)F)c(Sc2ccc(Cl)cc2)c(=O)[nH]1.
What is the InChIKey of 2-amino-5-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is OPXLZKNTEREFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3N3OS/c12-5-1-3-6(4-2-5)20-7-8(11(13,14)15)17-10(16)18-9(7)19/h1-4H,(H3,16,17,18,19).
What are the key properties of 2-amino-5-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-amino-5-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 321.71 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137079393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).