2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-4-methyl-1H-pyrimidin-6-one

C11H7ClF3N3OS — CID 136897082

IUPAC2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(Sc2cc(C(F)(F)F)cc(Cl)n2)n1
InChIInChI=1S/C11H7ClF3N3OS/c1-5-2-8(19)18-10(16-5)20-9-4-6(11(13,14)15)3-7(12)17-9/h2-4H,1H3,(H,16,18,19)
InChIKeyBBKHNKFROQKNRY-UHFFFAOYSA-N
MW321.71 g/mol
LogP3.30
Rot. Bonds2

About 2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-4-methyl-1H-pyrimidin-6-one

2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 136897082) has the molecular formula C11H7ClF3N3OS and a molecular weight of 321.71 g/mol. Its IUPAC name is 2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID136897082
Molecular FormulaC11H7ClF3N3OS
Molecular Weight321.71 g/mol
Exact Mass321.00
IUPAC Name2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(Sc2cc(C(F)(F)F)cc(Cl)n2)n1
InChIInChI=1S/C11H7ClF3N3OS/c1-5-2-8(19)18-10(16-5)20-9-4-6(11(13,14)15)3-7(12)17-9/h2-4H,1H3,(H,16,18,19)
InChIKeyBBKHNKFROQKNRY-UHFFFAOYSA-N
XLogP3.30
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.71
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-4-methyl-1H-pyrimidin-6-one (CID 136897082) is 2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(Sc2cc(C(F)(F)F)cc(Cl)n2)n1.
What is the InChIKey of 2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is BBKHNKFROQKNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3N3OS/c1-5-2-8(19)18-10(16-5)20-9-4-6(11(13,14)15)3-7(12)17-9/h2-4H,1H3,(H,16,18,19).
What are the key properties of 2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-4-methyl-1H-pyrimidin-6-one?
2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 321.71 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136897082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).