ethyl N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]carbamate

C10H12Cl3N3O4 — CID 3093675

IUPACethyl N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]carbamate
SMILESCCOC(=O)NC(n1cc(C)c(=O)[nH]c1=O)C(Cl)(Cl)Cl
InChIInChI=1S/C10H12Cl3N3O4/c1-3-20-9(19)15-7(10(11,12)13)16-4-5(2)6(17)14-8(16)18/h4,7H,3H2,1-2H3,(H,15,19)(H,14,17,18)
InChIKeyQGXVEQVSGIIEHE-UHFFFAOYSA-N
MW344.58 g/mol
LogP1.46
Rot. Bonds3

About ethyl N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]carbamate

ethyl N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]carbamate (PubChem CID 3093675) has the molecular formula C10H12Cl3N3O4 and a molecular weight of 344.58 g/mol. Its IUPAC name is ethyl N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]carbamate
PubChem CID3093675
Molecular FormulaC10H12Cl3N3O4
Molecular Weight344.58 g/mol
Exact Mass342.99
IUPAC Nameethyl N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]carbamate
SMILESCCOC(=O)NC(n1cc(C)c(=O)[nH]c1=O)C(Cl)(Cl)Cl
InChIInChI=1S/C10H12Cl3N3O4/c1-3-20-9(19)15-7(10(11,12)13)16-4-5(2)6(17)14-8(16)18/h4,7H,3H2,1-2H3,(H,15,19)(H,14,17,18)
InChIKeyQGXVEQVSGIIEHE-UHFFFAOYSA-N
XLogP1.46
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.58
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 ethyl N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]carbamate?
The IUPAC name of ethyl N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]carbamate (CID 3093675) is ethyl N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]carbamate.
What is the SMILES notation for ethyl N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]carbamate?
The canonical SMILES for ethyl N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]carbamate is CCOC(=O)NC(n1cc(C)c(=O)[nH]c1=O)C(Cl)(Cl)Cl.
What is the InChIKey of ethyl N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]carbamate?
The InChIKey is QGXVEQVSGIIEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl3N3O4/c1-3-20-9(19)15-7(10(11,12)13)16-4-5(2)6(17)14-8(16)18/h4,7H,3H2,1-2H3,(H,15,19)(H,14,17,18).
What are the key properties of ethyl N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]carbamate?
ethyl N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]carbamate has a molecular weight of 344.58 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]carbamate is sourced from PubChem (CID 3093675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).