2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-N-prop-2-enylbenzamide

C17H12ClF6N3O3 — CID 19832671

IUPAC2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1cc(-n2c(=O)cc(C(F)(F)C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C17H12ClF6N3O3/c1-3-4-25-14(29)8-5-11(10(19)6-9(8)18)27-13(28)7-12(26(2)15(27)30)16(20,21)17(22,23)24/h3,5-7H,1,4H2,2H3,(H,25,29)
InChIKeyLFLPCLCHJKYIGF-UHFFFAOYSA-N
MW455.74 g/mol
LogP2.90
Rot. Bonds5

About 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-N-prop-2-enylbenzamide

2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-N-prop-2-enylbenzamide (PubChem CID 19832671) has the molecular formula C17H12ClF6N3O3 and a molecular weight of 455.74 g/mol. Its IUPAC name is 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-N-prop-2-enylbenzamide
PubChem CID19832671
Molecular FormulaC17H12ClF6N3O3
Molecular Weight455.74 g/mol
Exact Mass455.05
IUPAC Name2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1cc(-n2c(=O)cc(C(F)(F)C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C17H12ClF6N3O3/c1-3-4-25-14(29)8-5-11(10(19)6-9(8)18)27-13(28)7-12(26(2)15(27)30)16(20,21)17(22,23)24/h3,5-7H,1,4H2,2H3,(H,25,29)
InChIKeyLFLPCLCHJKYIGF-UHFFFAOYSA-N
XLogP2.90
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.74
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-N-prop-2-enylbenzamide?
The IUPAC name of 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-N-prop-2-enylbenzamide (CID 19832671) is 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-N-prop-2-enylbenzamide.
What is the SMILES notation for 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-N-prop-2-enylbenzamide?
The canonical SMILES for 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-N-prop-2-enylbenzamide is C=CCNC(=O)c1cc(-n2c(=O)cc(C(F)(F)C(F)(F)F)n(C)c2=O)c(F)cc1Cl.
What is the InChIKey of 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-N-prop-2-enylbenzamide?
The InChIKey is LFLPCLCHJKYIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF6N3O3/c1-3-4-25-14(29)8-5-11(10(19)6-9(8)18)27-13(28)7-12(26(2)15(27)30)16(20,21)17(22,23)24/h3,5-7H,1,4H2,2H3,(H,25,29).
What are the key properties of 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-N-prop-2-enylbenzamide?
2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-N-prop-2-enylbenzamide has a molecular weight of 455.74 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-N-prop-2-enylbenzamide is sourced from PubChem (CID 19832671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).