2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzaldehyde

C13H7Cl2F3N2O3 — CID 21266760

IUPAC2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzaldehyde
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(C=O)c(Cl)cc2Cl)c1=O
InChIInChI=1S/C13H7Cl2F3N2O3/c1-19-10(13(16,17)18)4-11(22)20(12(19)23)9-2-6(5-21)7(14)3-8(9)15/h2-5H,1H3
InChIKeyXSLGIHPJPHVFHF-UHFFFAOYSA-N
MW367.11 g/mol
LogP2.67
Rot. Bonds2

About 2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzaldehyde

2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzaldehyde (PubChem CID 21266760) has the molecular formula C13H7Cl2F3N2O3 and a molecular weight of 367.11 g/mol. Its IUPAC name is 2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzaldehyde.

Molecular Properties

Compound Name2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzaldehyde
PubChem CID21266760
Molecular FormulaC13H7Cl2F3N2O3
Molecular Weight367.11 g/mol
Exact Mass365.98
IUPAC Name2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzaldehyde
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(C=O)c(Cl)cc2Cl)c1=O
InChIInChI=1S/C13H7Cl2F3N2O3/c1-19-10(13(16,17)18)4-11(22)20(12(19)23)9-2-6(5-21)7(14)3-8(9)15/h2-5H,1H3
InChIKeyXSLGIHPJPHVFHF-UHFFFAOYSA-N
XLogP2.67
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.11
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzaldehyde?
The IUPAC name of 2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzaldehyde (CID 21266760) is 2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzaldehyde.
What is the SMILES notation for 2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzaldehyde?
The canonical SMILES for 2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzaldehyde is Cn1c(C(F)(F)F)cc(=O)n(-c2cc(C=O)c(Cl)cc2Cl)c1=O.
What is the InChIKey of 2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzaldehyde?
The InChIKey is XSLGIHPJPHVFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2F3N2O3/c1-19-10(13(16,17)18)4-11(22)20(12(19)23)9-2-6(5-21)7(14)3-8(9)15/h2-5H,1H3.
What are the key properties of 2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzaldehyde?
2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzaldehyde has a molecular weight of 367.11 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzaldehyde is sourced from PubChem (CID 21266760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).