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

C8H8Cl3N3O3 — CID 3090195

IUPACN-[2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]formamide
SMILESCc1cn(C(NC=O)C(Cl)(Cl)Cl)c(=O)[nH]c1=O
InChIInChI=1S/C8H8Cl3N3O3/c1-4-2-14(7(17)13-5(4)16)6(12-3-15)8(9,10)11/h2-3,6H,1H3,(H,12,15)(H,13,16,17)
InChIKeyPBWUKOLXZFWBLL-UHFFFAOYSA-N
MW300.53 g/mol
LogP0.46
Rot. Bonds3

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

N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]formamide (PubChem CID 3090195) has the molecular formula C8H8Cl3N3O3 and a molecular weight of 300.53 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]formamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]formamide
PubChem CID3090195
Molecular FormulaC8H8Cl3N3O3
Molecular Weight300.53 g/mol
Exact Mass298.96
IUPAC NameN-[2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]formamide
SMILESCc1cn(C(NC=O)C(Cl)(Cl)Cl)c(=O)[nH]c1=O
InChIInChI=1S/C8H8Cl3N3O3/c1-4-2-14(7(17)13-5(4)16)6(12-3-15)8(9,10)11/h2-3,6H,1H3,(H,12,15)(H,13,16,17)
InChIKeyPBWUKOLXZFWBLL-UHFFFAOYSA-N
XLogP0.46
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.53
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]formamide?
The IUPAC name of N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]formamide (CID 3090195) is N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]formamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]formamide?
The canonical SMILES for N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]formamide is Cc1cn(C(NC=O)C(Cl)(Cl)Cl)c(=O)[nH]c1=O.
What is the InChIKey of N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]formamide?
The InChIKey is PBWUKOLXZFWBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl3N3O3/c1-4-2-14(7(17)13-5(4)16)6(12-3-15)8(9,10)11/h2-3,6H,1H3,(H,12,15)(H,13,16,17).
What are the key properties of N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]formamide?
N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]formamide has a molecular weight of 300.53 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]formamide is sourced from PubChem (CID 3090195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).