3-(5-chloro-3,6-dimethyl-1-oxidopyridin-1-ium-2-yl)-6-(1,1-difluoroethyl)-1-methylpyrimidine-2,4-dione

C14H14ClF2N3O3 — CID 18717295

IUPAC3-(5-chloro-3,6-dimethyl-1-oxidopyridin-1-ium-2-yl)-6-(1,1-difluoroethyl)-1-methylpyrimidine-2,4-dione
SMILESCc1cc(Cl)c(C)[n+]([O-])c1-n1c(=O)cc(C(C)(F)F)n(C)c1=O
InChIInChI=1S/C14H14ClF2N3O3/c1-7-5-9(15)8(2)20(23)12(7)19-11(21)6-10(14(3,16)17)18(4)13(19)22/h5-6H,1-4H3
InChIKeyDPKATNALYDUWPE-UHFFFAOYSA-N
MW345.73 g/mol
LogP1.55
Rot. Bonds2

About 3-(5-chloro-3,6-dimethyl-1-oxidopyridin-1-ium-2-yl)-6-(1,1-difluoroethyl)-1-methylpyrimidine-2,4-dione

3-(5-chloro-3,6-dimethyl-1-oxidopyridin-1-ium-2-yl)-6-(1,1-difluoroethyl)-1-methylpyrimidine-2,4-dione (PubChem CID 18717295) has the molecular formula C14H14ClF2N3O3 and a molecular weight of 345.73 g/mol. Its IUPAC name is 3-(5-chloro-3,6-dimethyl-1-oxidopyridin-1-ium-2-yl)-6-(1,1-difluoroethyl)-1-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(5-chloro-3,6-dimethyl-1-oxidopyridin-1-ium-2-yl)-6-(1,1-difluoroethyl)-1-methylpyrimidine-2,4-dione
PubChem CID18717295
Molecular FormulaC14H14ClF2N3O3
Molecular Weight345.73 g/mol
Exact Mass345.07
IUPAC Name3-(5-chloro-3,6-dimethyl-1-oxidopyridin-1-ium-2-yl)-6-(1,1-difluoroethyl)-1-methylpyrimidine-2,4-dione
SMILESCc1cc(Cl)c(C)[n+]([O-])c1-n1c(=O)cc(C(C)(F)F)n(C)c1=O
InChIInChI=1S/C14H14ClF2N3O3/c1-7-5-9(15)8(2)20(23)12(7)19-11(21)6-10(14(3,16)17)18(4)13(19)22/h5-6H,1-4H3
InChIKeyDPKATNALYDUWPE-UHFFFAOYSA-N
XLogP1.55
TPSA70.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.73
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-3,6-dimethyl-1-oxidopyridin-1-ium-2-yl)-6-(1,1-difluoroethyl)-1-methylpyrimidine-2,4-dione?
The IUPAC name of 3-(5-chloro-3,6-dimethyl-1-oxidopyridin-1-ium-2-yl)-6-(1,1-difluoroethyl)-1-methylpyrimidine-2,4-dione (CID 18717295) is 3-(5-chloro-3,6-dimethyl-1-oxidopyridin-1-ium-2-yl)-6-(1,1-difluoroethyl)-1-methylpyrimidine-2,4-dione.
What is the SMILES notation for 3-(5-chloro-3,6-dimethyl-1-oxidopyridin-1-ium-2-yl)-6-(1,1-difluoroethyl)-1-methylpyrimidine-2,4-dione?
The canonical SMILES for 3-(5-chloro-3,6-dimethyl-1-oxidopyridin-1-ium-2-yl)-6-(1,1-difluoroethyl)-1-methylpyrimidine-2,4-dione is Cc1cc(Cl)c(C)[n+]([O-])c1-n1c(=O)cc(C(C)(F)F)n(C)c1=O.
What is the InChIKey of 3-(5-chloro-3,6-dimethyl-1-oxidopyridin-1-ium-2-yl)-6-(1,1-difluoroethyl)-1-methylpyrimidine-2,4-dione?
The InChIKey is DPKATNALYDUWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF2N3O3/c1-7-5-9(15)8(2)20(23)12(7)19-11(21)6-10(14(3,16)17)18(4)13(19)22/h5-6H,1-4H3.
What are the key properties of 3-(5-chloro-3,6-dimethyl-1-oxidopyridin-1-ium-2-yl)-6-(1,1-difluoroethyl)-1-methylpyrimidine-2,4-dione?
3-(5-chloro-3,6-dimethyl-1-oxidopyridin-1-ium-2-yl)-6-(1,1-difluoroethyl)-1-methylpyrimidine-2,4-dione has a molecular weight of 345.73 g/mol, XLogP of 1.55, 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-1-oxidopyridin-1-ium-2-yl)-6-(1,1-difluoroethyl)-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 18717295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).