3-(5-azido-4-chloro-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C12H6ClF4N5O2 — CID 18916417

IUPAC3-(5-azido-4-chloro-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(N=[N+]=[N-])c(Cl)cc2F)c1=O
InChIInChI=1S/C12H6ClF4N5O2/c1-21-9(12(15,16)17)4-10(23)22(11(21)24)8-3-7(19-20-18)5(13)2-6(8)14/h2-4H,1H3
InChIKeySXJPRXXLIIWDLG-UHFFFAOYSA-N
MW363.66 g/mol
LogP3.29
Rot. Bonds2

About 3-(5-azido-4-chloro-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-(5-azido-4-chloro-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 18916417) has the molecular formula C12H6ClF4N5O2 and a molecular weight of 363.66 g/mol. Its IUPAC name is 3-(5-azido-4-chloro-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(5-azido-4-chloro-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID18916417
Molecular FormulaC12H6ClF4N5O2
Molecular Weight363.66 g/mol
Exact Mass363.01
IUPAC Name3-(5-azido-4-chloro-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(N=[N+]=[N-])c(Cl)cc2F)c1=O
InChIInChI=1S/C12H6ClF4N5O2/c1-21-9(12(15,16)17)4-10(23)22(11(21)24)8-3-7(19-20-18)5(13)2-6(8)14/h2-4H,1H3
InChIKeySXJPRXXLIIWDLG-UHFFFAOYSA-N
XLogP3.29
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.66
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-(4-chloro-2-fluoro-5-propylphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 174518942
2-chloro-4-fluoro-N-hydroxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide
CID 158293375
methyl (1Z)-2-chloro-4-fluoro-N-methoxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzenecarboximidate
CID 18740540
2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]propanamide
CID 70035592
[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl] N-methylcarbamate
CID 54176892
2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-propylbenzamide
CID 19832677
3-(4-chloro-2-fluoro-5-phenoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;ethane
CID 90890748
ethyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 12993856
3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19975255
3-[4-chloro-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 70202534
2-chloro-5-[4-(1,1-difluoroethyl)-3-methyl-2,6-dioxopyrimidin-1-yl]-4-fluorobenzaldehyde
CID 177025025
3-[4-chloro-2-fluoro-5-[(E)-1-(methylamino)ethoxyiminomethyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 166645935

Frequently Asked Questions

What is the IUPAC name of 3-(5-azido-4-chloro-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-(5-azido-4-chloro-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 18916417) is 3-(5-azido-4-chloro-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-(5-azido-4-chloro-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-(5-azido-4-chloro-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is Cn1c(C(F)(F)F)cc(=O)n(-c2cc(N=[N+]=[N-])c(Cl)cc2F)c1=O.
What is the InChIKey of 3-(5-azido-4-chloro-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is SXJPRXXLIIWDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF4N5O2/c1-21-9(12(15,16)17)4-10(23)22(11(21)24)8-3-7(19-20-18)5(13)2-6(8)14/h2-4H,1H3.
What are the key properties of 3-(5-azido-4-chloro-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-(5-azido-4-chloro-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 363.66 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-azido-4-chloro-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 18916417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).