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

C12H16Cl3N3O3 — CID 3090194

IUPAC2,2-dimethyl-N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]propanamide
SMILESCc1cn(C(NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)c(=O)[nH]c1=O
InChIInChI=1S/C12H16Cl3N3O3/c1-6-5-18(10(21)16-7(6)19)8(12(13,14)15)17-9(20)11(2,3)4/h5,8H,1-4H3,(H,17,20)(H,16,19,21)
InChIKeyDWGOTSMHXCYCBW-UHFFFAOYSA-N
MW356.64 g/mol
LogP1.88
Rot. Bonds2

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

2,2-dimethyl-N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]propanamide (PubChem CID 3090194) has the molecular formula C12H16Cl3N3O3 and a molecular weight of 356.64 g/mol. Its IUPAC name is 2,2-dimethyl-N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]propanamide
PubChem CID3090194
Molecular FormulaC12H16Cl3N3O3
Molecular Weight356.64 g/mol
Exact Mass355.03
IUPAC Name2,2-dimethyl-N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]propanamide
SMILESCc1cn(C(NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)c(=O)[nH]c1=O
InChIInChI=1S/C12H16Cl3N3O3/c1-6-5-18(10(21)16-7(6)19)8(12(13,14)15)17-9(20)11(2,3)4/h5,8H,1-4H3,(H,17,20)(H,16,19,21)
InChIKeyDWGOTSMHXCYCBW-UHFFFAOYSA-N
XLogP1.88
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.64
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 145961
CID 145961
CID 145962
CID 145962
CID 201279
CID 201279
CID 3090186
CID 3090186
CID 24194707
CID 24194707
CID 70682144
CID 70682144
CID 90680091
CID 90680091
CID 127037343
CID 127037343
CID 580962
CID 580962
CID 592340
CID 592340
CID 19032318
CID 19032318
CID 134894151
CID 134894151

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]propanamide (CID 3090194) is 2,2-dimethyl-N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]propanamide is Cc1cn(C(NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)c(=O)[nH]c1=O.
What is the InChIKey of 2,2-dimethyl-N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]propanamide?
The InChIKey is DWGOTSMHXCYCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl3N3O3/c1-6-5-18(10(21)16-7(6)19)8(12(13,14)15)17-9(20)11(2,3)4/h5,8H,1-4H3,(H,17,20)(H,16,19,21).
What are the key properties of 2,2-dimethyl-N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]propanamide?
2,2-dimethyl-N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]propanamide has a molecular weight of 356.64 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]propanamide is sourced from PubChem (CID 3090194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).