3-(5-chloro-3,6-dimethyl-2-pyridinyl)-6-(1,1-difluoroethyl)-1-methyl-2-sulfanylidenepyrimidin-4-one

C14H14ClF2N3OS — CID 18717325

IUPAC3-(5-chloro-3,6-dimethyl-2-pyridinyl)-6-(1,1-difluoroethyl)-1-methyl-2-sulfanylidenepyrimidin-4-one
SMILESCc1cc(Cl)c(C)nc1-n1c(=O)cc(C(C)(F)F)n(C)c1=S
InChIInChI=1S/C14H14ClF2N3OS/c1-7-5-9(15)8(2)18-12(7)20-11(21)6-10(14(3,16)17)19(4)13(20)22/h5-6H,1-4H3
InChIKeyJDDNXDXYLKDWTN-UHFFFAOYSA-N
MW345.80 g/mol
LogP3.68
Rot. Bonds2

About 3-(5-chloro-3,6-dimethyl-2-pyridinyl)-6-(1,1-difluoroethyl)-1-methyl-2-sulfanylidenepyrimidin-4-one

3-(5-chloro-3,6-dimethyl-2-pyridinyl)-6-(1,1-difluoroethyl)-1-methyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 18717325) has the molecular formula C14H14ClF2N3OS and a molecular weight of 345.80 g/mol. Its IUPAC name is 3-(5-chloro-3,6-dimethyl-2-pyridinyl)-6-(1,1-difluoroethyl)-1-methyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name3-(5-chloro-3,6-dimethyl-2-pyridinyl)-6-(1,1-difluoroethyl)-1-methyl-2-sulfanylidenepyrimidin-4-one
PubChem CID18717325
Molecular FormulaC14H14ClF2N3OS
Molecular Weight345.80 g/mol
Exact Mass345.05
IUPAC Name3-(5-chloro-3,6-dimethyl-2-pyridinyl)-6-(1,1-difluoroethyl)-1-methyl-2-sulfanylidenepyrimidin-4-one
SMILESCc1cc(Cl)c(C)nc1-n1c(=O)cc(C(C)(F)F)n(C)c1=S
InChIInChI=1S/C14H14ClF2N3OS/c1-7-5-9(15)8(2)18-12(7)20-11(21)6-10(14(3,16)17)19(4)13(20)22/h5-6H,1-4H3
InChIKeyJDDNXDXYLKDWTN-UHFFFAOYSA-N
XLogP3.68
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.80
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-3,6-dimethyl-2-pyridinyl)-6-(1,1-difluoroethyl)-1-methyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 3-(5-chloro-3,6-dimethyl-2-pyridinyl)-6-(1,1-difluoroethyl)-1-methyl-2-sulfanylidenepyrimidin-4-one (CID 18717325) is 3-(5-chloro-3,6-dimethyl-2-pyridinyl)-6-(1,1-difluoroethyl)-1-methyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 3-(5-chloro-3,6-dimethyl-2-pyridinyl)-6-(1,1-difluoroethyl)-1-methyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 3-(5-chloro-3,6-dimethyl-2-pyridinyl)-6-(1,1-difluoroethyl)-1-methyl-2-sulfanylidenepyrimidin-4-one is Cc1cc(Cl)c(C)nc1-n1c(=O)cc(C(C)(F)F)n(C)c1=S.
What is the InChIKey of 3-(5-chloro-3,6-dimethyl-2-pyridinyl)-6-(1,1-difluoroethyl)-1-methyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is JDDNXDXYLKDWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF2N3OS/c1-7-5-9(15)8(2)18-12(7)20-11(21)6-10(14(3,16)17)19(4)13(20)22/h5-6H,1-4H3.
What are the key properties of 3-(5-chloro-3,6-dimethyl-2-pyridinyl)-6-(1,1-difluoroethyl)-1-methyl-2-sulfanylidenepyrimidin-4-one?
3-(5-chloro-3,6-dimethyl-2-pyridinyl)-6-(1,1-difluoroethyl)-1-methyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 345.80 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-3,6-dimethyl-2-pyridinyl)-6-(1,1-difluoroethyl)-1-methyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 18717325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).