ethyl 2-[[(2-chloroacetyl)amino]methyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate

C11H11ClF3N3O3 — CID 166415202

IUPACethyl 2-[[(2-chloroacetyl)amino]methyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CNC(=O)CCl)nc1C(F)(F)F
InChIInChI=1S/C11H11ClF3N3O3/c1-2-21-10(20)6-4-16-7(5-17-8(19)3-12)18-9(6)11(13,14)15/h4H,2-3,5H2,1H3,(H,17,19)
InChIKeyAGOJEYGHECMRND-UHFFFAOYSA-N
MW325.67 g/mol
LogP1.53
Rot. Bonds5

About ethyl 2-[[(2-chloroacetyl)amino]methyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate

ethyl 2-[[(2-chloroacetyl)amino]methyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 166415202) has the molecular formula C11H11ClF3N3O3 and a molecular weight of 325.67 g/mol. Its IUPAC name is ethyl 2-[[(2-chloroacetyl)amino]methyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2-chloroacetyl)amino]methyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID166415202
Molecular FormulaC11H11ClF3N3O3
Molecular Weight325.67 g/mol
Exact Mass325.04
IUPAC Nameethyl 2-[[(2-chloroacetyl)amino]methyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CNC(=O)CCl)nc1C(F)(F)F
InChIInChI=1S/C11H11ClF3N3O3/c1-2-21-10(20)6-4-16-7(5-17-8(19)3-12)18-9(6)11(13,14)15/h4H,2-3,5H2,1H3,(H,17,19)
InChIKeyAGOJEYGHECMRND-UHFFFAOYSA-N
XLogP1.53
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.67
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[[(2-chloroacetyl)amino]methyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate 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

ethyl 2-[[(2-chloroacetyl)amino]methyl]-4-(difluoromethyl)pyrimidine-5-carboxylate
CID 167799212
ethyl 2-(cyclopropylamino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 102972606
ethyl 2-(thiophen-2-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 102972564
ethyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 58542568
ethyl 2-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 3522145
ethyl 2-(2,2-dimethylcyclopropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 107925584
ethyl 2-hydrazinyl-4-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylate
CID 21220651
ethyl 4-(chloromethyl)-2-(2,2,2-trifluoroethyl)pyrimidine-5-carboxylate
CID 102973367
ethyl 2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 134914820
ethyl 2-[2-(2,4-dichlorobenzoyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808694
ethyl 2-(4-butylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808715
ethyl 2-[2-(furan-2-carbonyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808705

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2-chloroacetyl)amino]methyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[[(2-chloroacetyl)amino]methyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 166415202) is ethyl 2-[[(2-chloroacetyl)amino]methyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[[(2-chloroacetyl)amino]methyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[[(2-chloroacetyl)amino]methyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(CNC(=O)CCl)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-[[(2-chloroacetyl)amino]methyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is AGOJEYGHECMRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3N3O3/c1-2-21-10(20)6-4-16-7(5-17-8(19)3-12)18-9(6)11(13,14)15/h4H,2-3,5H2,1H3,(H,17,19).
What are the key properties of ethyl 2-[[(2-chloroacetyl)amino]methyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
ethyl 2-[[(2-chloroacetyl)amino]methyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 325.67 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2-chloroacetyl)amino]methyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 166415202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).