methyl 6-amino-5-chloro-2-[4-chloro-2-fluoro-3-(trifluoromethylsulfanyl)phenyl]pyrimidine-4-carboxylate

C13H7Cl2F4N3O2S — CID 87213801

IUPACmethyl 6-amino-5-chloro-2-[4-chloro-2-fluoro-3-(trifluoromethylsulfanyl)phenyl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(Cl)c(SC(F)(F)F)c2F)nc(N)c1Cl
InChIInChI=1S/C13H7Cl2F4N3O2S/c1-24-12(23)8-6(15)10(20)22-11(21-8)4-2-3-5(14)9(7(4)16)25-13(17,18)19/h2-3H,1H3,(H2,20,21,22)
InChIKeyFHUWBHDAULLGAA-UHFFFAOYSA-N
MW416.18 g/mol
LogP4.57
Rot. Bonds3

About methyl 6-amino-5-chloro-2-[4-chloro-2-fluoro-3-(trifluoromethylsulfanyl)phenyl]pyrimidine-4-carboxylate

methyl 6-amino-5-chloro-2-[4-chloro-2-fluoro-3-(trifluoromethylsulfanyl)phenyl]pyrimidine-4-carboxylate (PubChem CID 87213801) has the molecular formula C13H7Cl2F4N3O2S and a molecular weight of 416.18 g/mol. Its IUPAC name is methyl 6-amino-5-chloro-2-[4-chloro-2-fluoro-3-(trifluoromethylsulfanyl)phenyl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-chloro-2-[4-chloro-2-fluoro-3-(trifluoromethylsulfanyl)phenyl]pyrimidine-4-carboxylate
PubChem CID87213801
Molecular FormulaC13H7Cl2F4N3O2S
Molecular Weight416.18 g/mol
Exact Mass414.96
IUPAC Namemethyl 6-amino-5-chloro-2-[4-chloro-2-fluoro-3-(trifluoromethylsulfanyl)phenyl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(Cl)c(SC(F)(F)F)c2F)nc(N)c1Cl
InChIInChI=1S/C13H7Cl2F4N3O2S/c1-24-12(23)8-6(15)10(20)22-11(21-8)4-2-3-5(14)9(7(4)16)25-13(17,18)19/h2-3H,1H3,(H2,20,21,22)
InChIKeyFHUWBHDAULLGAA-UHFFFAOYSA-N
XLogP4.57
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.18
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-Amino-5-chloro-2-(4-chloro-2-fluorophenyl)pyrimidine-4-carboxylic acid
CID 25173542
Methyl 5-chloro-6-[(4-chloro-2-fluorophenyl)methylamino]-2-cyclopropylpyrimidine-4-carboxylate
CID 58220651
Methyl 6-amino-2-(4-chloro-3-fluorophenyl)-5-ethenylpyrimidine-4-carboxylate
CID 59432081
Methyl 6-amino-2-[4-chloro-3-(difluoromethyl)-2-fluorophenyl]-5-ethenylpyrimidine-4-carboxylate
CID 59432084
4-Amino-2-(4-chloro-3-dimethylamino-2-fluorophenyl)-5-ethenyl-6-methoxycarbonylpyrimidine
CID 59432103
Methyl 6-amino-2-[4-chloro-3-(1-fluoroethyl)phenyl]-5-ethenylpyrimidine-4-carboxylate
CID 59432110
Methyl 6-amino-2-(4-chloro-2-fluoro-5-methylphenyl)-5-ethenylpyrimidine-4-carboxylate
CID 59432120
6-Amino-2-(4-chloro-2,3-difluorophenyl)-5-vinyl-pyrimidine-4-carboxylic acid methyl ester
CID 59432124
Methyl 6-amino-2-(4-chloro-2,5-difluorophenyl)-5-ethenylpyrimidine-4-carboxylate
CID 59432125
Methyl 6-amino-2-[4-chloro-2-fluoro-3-(1-fluoroethyl)phenyl]-5-ethenylpyrimidine-4-carboxylate
CID 59432129
Methyl 6-amino-2-(4-chloro-2-fluorophenyl)-5-ethenylpyrimidine-4-carboxylate
CID 59432136
4-Amino-5-chloro-2-(4-chloro-3-dimethylamino-2-fluorophenyl)-6-methoxycarbonylpyrimidine
CID 66600410

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-chloro-2-[4-chloro-2-fluoro-3-(trifluoromethylsulfanyl)phenyl]pyrimidine-4-carboxylate?
The IUPAC name of methyl 6-amino-5-chloro-2-[4-chloro-2-fluoro-3-(trifluoromethylsulfanyl)phenyl]pyrimidine-4-carboxylate (CID 87213801) is methyl 6-amino-5-chloro-2-[4-chloro-2-fluoro-3-(trifluoromethylsulfanyl)phenyl]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-amino-5-chloro-2-[4-chloro-2-fluoro-3-(trifluoromethylsulfanyl)phenyl]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-amino-5-chloro-2-[4-chloro-2-fluoro-3-(trifluoromethylsulfanyl)phenyl]pyrimidine-4-carboxylate is COC(=O)c1nc(-c2ccc(Cl)c(SC(F)(F)F)c2F)nc(N)c1Cl.
What is the InChIKey of methyl 6-amino-5-chloro-2-[4-chloro-2-fluoro-3-(trifluoromethylsulfanyl)phenyl]pyrimidine-4-carboxylate?
The InChIKey is FHUWBHDAULLGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2F4N3O2S/c1-24-12(23)8-6(15)10(20)22-11(21-8)4-2-3-5(14)9(7(4)16)25-13(17,18)19/h2-3H,1H3,(H2,20,21,22).
What are the key properties of methyl 6-amino-5-chloro-2-[4-chloro-2-fluoro-3-(trifluoromethylsulfanyl)phenyl]pyrimidine-4-carboxylate?
methyl 6-amino-5-chloro-2-[4-chloro-2-fluoro-3-(trifluoromethylsulfanyl)phenyl]pyrimidine-4-carboxylate has a molecular weight of 416.18 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-5-chloro-2-[4-chloro-2-fluoro-3-(trifluoromethylsulfanyl)phenyl]pyrimidine-4-carboxylate is sourced from PubChem (CID 87213801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).