4-chloro-N-[2,2,2-trichloro-1-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)ethyl]benzamide

C14H11Cl4N3O3 — CID 3349176

IUPAC4-chloro-N-[2,2,2-trichloro-1-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)ethyl]benzamide
SMILESCc1cc(=O)n(C(NC(=O)c2ccc(Cl)cc2)C(Cl)(Cl)Cl)c(=O)[nH]1
InChIInChI=1S/C14H11Cl4N3O3/c1-7-6-10(22)21(13(24)19-7)12(14(16,17)18)20-11(23)8-2-4-9(15)5-3-8/h2-6,12H,1H3,(H,19,24)(H,20,23)
InChIKeyXFLKNKOHBPRJHA-UHFFFAOYSA-N
MW411.07 g/mol
LogP2.80
Rot. Bonds3

About 4-chloro-N-[2,2,2-trichloro-1-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)ethyl]benzamide

4-chloro-N-[2,2,2-trichloro-1-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)ethyl]benzamide (PubChem CID 3349176) has the molecular formula C14H11Cl4N3O3 and a molecular weight of 411.07 g/mol. Its IUPAC name is 4-chloro-N-[2,2,2-trichloro-1-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2,2,2-trichloro-1-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)ethyl]benzamide
PubChem CID3349176
Molecular FormulaC14H11Cl4N3O3
Molecular Weight411.07 g/mol
Exact Mass408.96
IUPAC Name4-chloro-N-[2,2,2-trichloro-1-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)ethyl]benzamide
SMILESCc1cc(=O)n(C(NC(=O)c2ccc(Cl)cc2)C(Cl)(Cl)Cl)c(=O)[nH]1
InChIInChI=1S/C14H11Cl4N3O3/c1-7-6-10(22)21(13(24)19-7)12(14(16,17)18)20-11(23)8-2-4-9(15)5-3-8/h2-6,12H,1H3,(H,19,24)(H,20,23)
InChIKeyXFLKNKOHBPRJHA-UHFFFAOYSA-N
XLogP2.80
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.07
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2,2,2-trichloro-1-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)ethyl]benzamide?
The IUPAC name of 4-chloro-N-[2,2,2-trichloro-1-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)ethyl]benzamide (CID 3349176) is 4-chloro-N-[2,2,2-trichloro-1-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)ethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2,2,2-trichloro-1-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)ethyl]benzamide?
The canonical SMILES for 4-chloro-N-[2,2,2-trichloro-1-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)ethyl]benzamide is Cc1cc(=O)n(C(NC(=O)c2ccc(Cl)cc2)C(Cl)(Cl)Cl)c(=O)[nH]1.
What is the InChIKey of 4-chloro-N-[2,2,2-trichloro-1-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)ethyl]benzamide?
The InChIKey is XFLKNKOHBPRJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl4N3O3/c1-7-6-10(22)21(13(24)19-7)12(14(16,17)18)20-11(23)8-2-4-9(15)5-3-8/h2-6,12H,1H3,(H,19,24)(H,20,23).
What are the key properties of 4-chloro-N-[2,2,2-trichloro-1-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)ethyl]benzamide?
4-chloro-N-[2,2,2-trichloro-1-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)ethyl]benzamide has a molecular weight of 411.07 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2,2,2-trichloro-1-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)ethyl]benzamide is sourced from PubChem (CID 3349176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).