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

C11H12ClF2N3O3 — CID 167799212

IUPACethyl 2-[[(2-chloroacetyl)amino]methyl]-4-(difluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CNC(=O)CCl)nc1C(F)F
InChIInChI=1S/C11H12ClF2N3O3/c1-2-20-11(19)6-4-15-7(5-16-8(18)3-12)17-9(6)10(13)14/h4,10H,2-3,5H2,1H3,(H,16,18)
InChIKeyFIPMUAXUUOVGND-UHFFFAOYSA-N
MW307.68 g/mol
LogP1.45
Rot. Bonds6

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

ethyl 2-[[(2-chloroacetyl)amino]methyl]-4-(difluoromethyl)pyrimidine-5-carboxylate (PubChem CID 167799212) has the molecular formula C11H12ClF2N3O3 and a molecular weight of 307.68 g/mol. Its IUPAC name is ethyl 2-[[(2-chloroacetyl)amino]methyl]-4-(difluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2-chloroacetyl)amino]methyl]-4-(difluoromethyl)pyrimidine-5-carboxylate
PubChem CID167799212
Molecular FormulaC11H12ClF2N3O3
Molecular Weight307.68 g/mol
Exact Mass307.05
IUPAC Nameethyl 2-[[(2-chloroacetyl)amino]methyl]-4-(difluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CNC(=O)CCl)nc1C(F)F
InChIInChI=1S/C11H12ClF2N3O3/c1-2-20-11(19)6-4-15-7(5-16-8(18)3-12)17-9(6)10(13)14/h4,10H,2-3,5H2,1H3,(H,16,18)
InChIKeyFIPMUAXUUOVGND-UHFFFAOYSA-N
XLogP1.45
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.68
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[(2-chloroacetyl)amino]methyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 166415202
ethyl 2-(aminomethyl)-4-(difluoromethyl)pyrimidine-5-carboxylate
CID 138991320
ethyl 6-(difluoromethyl)-5-hydroxy-4-methoxypyridine-3-carboxylate
CID 133103473
ethyl 5-chloro-4-(chloromethyl)-6-(difluoromethyl)pyridine-3-carboxylate
CID 134674227
ethyl 2-(azepan-1-yl)-4-(difluoromethyl)pyrimidine-5-carboxylate
CID 102973232
ethyl 4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)pyrimidine-5-carboxylate
CID 103476114
ethyl 4-(difluoromethyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxylate
CID 102973247
ethyl 2,4-di(propan-2-yl)pyrimidine-5-carboxylate
CID 22831820
ethyl 4-bromo-6-(difluoromethyl)-5-fluoropyridine-3-carboxylate
CID 134674253
ethyl 6-amino-5-chloro-2-(difluoromethyl)pyridine-3-carboxylate
CID 134661763
ethyl 4-(difluoromethyl)-2-(3-fluorophenyl)pyrimidine-5-carboxylate
CID 102973187
ethyl 6-(difluoromethyl)-4-fluoropyridine-3-carboxylate
CID 133091151

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2-chloroacetyl)amino]methyl]-4-(difluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[[(2-chloroacetyl)amino]methyl]-4-(difluoromethyl)pyrimidine-5-carboxylate (CID 167799212) is ethyl 2-[[(2-chloroacetyl)amino]methyl]-4-(difluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[[(2-chloroacetyl)amino]methyl]-4-(difluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[[(2-chloroacetyl)amino]methyl]-4-(difluoromethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(CNC(=O)CCl)nc1C(F)F.
What is the InChIKey of ethyl 2-[[(2-chloroacetyl)amino]methyl]-4-(difluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is FIPMUAXUUOVGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF2N3O3/c1-2-20-11(19)6-4-15-7(5-16-8(18)3-12)17-9(6)10(13)14/h4,10H,2-3,5H2,1H3,(H,16,18).
What are the key properties of ethyl 2-[[(2-chloroacetyl)amino]methyl]-4-(difluoromethyl)pyrimidine-5-carboxylate?
ethyl 2-[[(2-chloroacetyl)amino]methyl]-4-(difluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 307.68 g/mol, XLogP of 1.45, 6 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-(difluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 167799212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).