methyl N-[5-chloro-6-(chloromethyl)pyrimidin-4-yl]-N-[2-[4-[[5-(fluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]carbamate

C21H19Cl2FN4O3 — CID 118344918

IUPACmethyl N-[5-chloro-6-(chloromethyl)pyrimidin-4-yl]-N-[2-[4-[[5-(fluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]carbamate
SMILESCOC(=O)N(CCc1ccc(Oc2ccc(CF)cn2)cc1)c1ncnc(CCl)c1Cl
InChIInChI=1S/C21H19Cl2FN4O3/c1-30-21(29)28(20-19(23)17(10-22)26-13-27-20)9-8-14-2-5-16(6-3-14)31-18-7-4-15(11-24)12-25-18/h2-7,12-13H,8-11H2,1H3
InChIKeyMUXCFYKQSFRVHP-UHFFFAOYSA-N
MW465.31 g/mol
LogP5.34
Rot. Bonds8

About methyl N-[5-chloro-6-(chloromethyl)pyrimidin-4-yl]-N-[2-[4-[[5-(fluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]carbamate

methyl N-[5-chloro-6-(chloromethyl)pyrimidin-4-yl]-N-[2-[4-[[5-(fluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]carbamate (PubChem CID 118344918) has the molecular formula C21H19Cl2FN4O3 and a molecular weight of 465.31 g/mol. Its IUPAC name is methyl N-[5-chloro-6-(chloromethyl)pyrimidin-4-yl]-N-[2-[4-[[5-(fluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[5-chloro-6-(chloromethyl)pyrimidin-4-yl]-N-[2-[4-[[5-(fluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]carbamate
PubChem CID118344918
Molecular FormulaC21H19Cl2FN4O3
Molecular Weight465.31 g/mol
Exact Mass464.08
IUPAC Namemethyl N-[5-chloro-6-(chloromethyl)pyrimidin-4-yl]-N-[2-[4-[[5-(fluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]carbamate
SMILESCOC(=O)N(CCc1ccc(Oc2ccc(CF)cn2)cc1)c1ncnc(CCl)c1Cl
InChIInChI=1S/C21H19Cl2FN4O3/c1-30-21(29)28(20-19(23)17(10-22)26-13-27-20)9-8-14-2-5-16(6-3-14)31-18-7-4-15(11-24)12-25-18/h2-7,12-13H,8-11H2,1H3
InChIKeyMUXCFYKQSFRVHP-UHFFFAOYSA-N
XLogP5.34
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.31
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl N-[5-chloro-6-(chloromethyl)pyrimidin-4-yl]-N-[2-[4-[[5-(fluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]carbamate with MolForge

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Related Compounds

N-(5-chloro-6-ethylpyrimidin-4-yl)-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]methanesulfinamide
CID 155471230
methyl 4-[[5-(hydroxymethyl)-2-pyridinyl]oxy]benzoate
CID 138986702
2-(4-chloro-3-fluorophenoxy)-5-(chloromethyl)pyridine
CID 82716658
5-(chloromethyl)-2-(4-ethoxyphenoxy)pyridine
CID 61268972
5-chloro-N-[2-[4-(4-chlorophenoxy)phenyl]ethyl]-N,6-dimethylpyrimidin-4-amine
CID 144611809
N-[[6-(4-chloro-3-fluorophenoxy)-3-pyridinyl]methyl]ethanamine
CID 82716590
5-chloro-N-[(6-chloro-3-pyridinyl)methyl]-6-ethyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine
CID 123467710
N-[[6-(4-propylphenoxy)-3-pyridinyl]methyl]propan-1-amine
CID 62548588
N-(3-chloro-2-ethyl-4-pyridinyl)-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propanamide
CID 68686216
methyl (2S)-3-[[N-[(4-chlorophenyl)methyl]-N'-[4-[[5-(fluoromethyl)-2-pyridinyl]oxy]phenyl]-N-formylcarbamimidoyl]carbamoyl-methylamino]-2-methylpropanoate
CID 144757154
methyl 2-[[6-(4-butylphenoxy)-3-pyridinyl]amino]acetate
CID 167111381
5,6-dichloro-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine
CID 90131355

Frequently Asked Questions

What is the IUPAC name of methyl N-[5-chloro-6-(chloromethyl)pyrimidin-4-yl]-N-[2-[4-[[5-(fluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]carbamate?
The IUPAC name of methyl N-[5-chloro-6-(chloromethyl)pyrimidin-4-yl]-N-[2-[4-[[5-(fluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]carbamate (CID 118344918) is methyl N-[5-chloro-6-(chloromethyl)pyrimidin-4-yl]-N-[2-[4-[[5-(fluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]carbamate.
What is the SMILES notation for methyl N-[5-chloro-6-(chloromethyl)pyrimidin-4-yl]-N-[2-[4-[[5-(fluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]carbamate?
The canonical SMILES for methyl N-[5-chloro-6-(chloromethyl)pyrimidin-4-yl]-N-[2-[4-[[5-(fluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]carbamate is COC(=O)N(CCc1ccc(Oc2ccc(CF)cn2)cc1)c1ncnc(CCl)c1Cl.
What is the InChIKey of methyl N-[5-chloro-6-(chloromethyl)pyrimidin-4-yl]-N-[2-[4-[[5-(fluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]carbamate?
The InChIKey is MUXCFYKQSFRVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2FN4O3/c1-30-21(29)28(20-19(23)17(10-22)26-13-27-20)9-8-14-2-5-16(6-3-14)31-18-7-4-15(11-24)12-25-18/h2-7,12-13H,8-11H2,1H3.
What are the key properties of methyl N-[5-chloro-6-(chloromethyl)pyrimidin-4-yl]-N-[2-[4-[[5-(fluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]carbamate?
methyl N-[5-chloro-6-(chloromethyl)pyrimidin-4-yl]-N-[2-[4-[[5-(fluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]carbamate has a molecular weight of 465.31 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-chloro-6-(chloromethyl)pyrimidin-4-yl]-N-[2-[4-[[5-(fluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]carbamate is sourced from PubChem (CID 118344918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).