N-[2,2,2-trichloro-1-(4-methyl-6-oxopyrimidin-1-yl)ethyl]benzamide

C14H12Cl3N3O2 — CID 2776004

IUPACN-[2,2,2-trichloro-1-(4-methyl-6-oxopyrimidin-1-yl)ethyl]benzamide
SMILESCc1cc(=O)n(C(NC(=O)c2ccccc2)C(Cl)(Cl)Cl)cn1
InChIInChI=1S/C14H12Cl3N3O2/c1-9-7-11(21)20(8-18-9)13(14(15,16)17)19-12(22)10-5-3-2-4-6-10/h2-8,13H,1H3,(H,19,22)
InChIKeyMMZJOKITLIJYJC-UHFFFAOYSA-N
MW360.63 g/mol
LogP2.85
Rot. Bonds3

About N-[2,2,2-trichloro-1-(4-methyl-6-oxopyrimidin-1-yl)ethyl]benzamide

N-[2,2,2-trichloro-1-(4-methyl-6-oxopyrimidin-1-yl)ethyl]benzamide (PubChem CID 2776004) has the molecular formula C14H12Cl3N3O2 and a molecular weight of 360.63 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-(4-methyl-6-oxopyrimidin-1-yl)ethyl]benzamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-(4-methyl-6-oxopyrimidin-1-yl)ethyl]benzamide
PubChem CID2776004
Molecular FormulaC14H12Cl3N3O2
Molecular Weight360.63 g/mol
Exact Mass359.00
IUPAC NameN-[2,2,2-trichloro-1-(4-methyl-6-oxopyrimidin-1-yl)ethyl]benzamide
SMILESCc1cc(=O)n(C(NC(=O)c2ccccc2)C(Cl)(Cl)Cl)cn1
InChIInChI=1S/C14H12Cl3N3O2/c1-9-7-11(21)20(8-18-9)13(14(15,16)17)19-12(22)10-5-3-2-4-6-10/h2-8,13H,1H3,(H,19,22)
InChIKeyMMZJOKITLIJYJC-UHFFFAOYSA-N
XLogP2.85
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.63
LogP ≤ 52.85
H-Bond Donors ≤ 51
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 N-[2,2,2-trichloro-1-(4-methyl-6-oxopyrimidin-1-yl)ethyl]benzamide?
The IUPAC name of N-[2,2,2-trichloro-1-(4-methyl-6-oxopyrimidin-1-yl)ethyl]benzamide (CID 2776004) is N-[2,2,2-trichloro-1-(4-methyl-6-oxopyrimidin-1-yl)ethyl]benzamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-(4-methyl-6-oxopyrimidin-1-yl)ethyl]benzamide?
The canonical SMILES for N-[2,2,2-trichloro-1-(4-methyl-6-oxopyrimidin-1-yl)ethyl]benzamide is Cc1cc(=O)n(C(NC(=O)c2ccccc2)C(Cl)(Cl)Cl)cn1.
What is the InChIKey of N-[2,2,2-trichloro-1-(4-methyl-6-oxopyrimidin-1-yl)ethyl]benzamide?
The InChIKey is MMZJOKITLIJYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl3N3O2/c1-9-7-11(21)20(8-18-9)13(14(15,16)17)19-12(22)10-5-3-2-4-6-10/h2-8,13H,1H3,(H,19,22).
What are the key properties of N-[2,2,2-trichloro-1-(4-methyl-6-oxopyrimidin-1-yl)ethyl]benzamide?
N-[2,2,2-trichloro-1-(4-methyl-6-oxopyrimidin-1-yl)ethyl]benzamide has a molecular weight of 360.63 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trichloro-1-(4-methyl-6-oxopyrimidin-1-yl)ethyl]benzamide is sourced from PubChem (CID 2776004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).