ethyl 4-[1-(3-chloro-2-fluorophenyl)ethenyl]-6-(dimethylamino)-2-methylsulfanylpyrimidine-5-carboxylate

C18H19ClFN3O2S — CID 171524369

IUPACethyl 4-[1-(3-chloro-2-fluorophenyl)ethenyl]-6-(dimethylamino)-2-methylsulfanylpyrimidine-5-carboxylate
SMILESC=C(c1cccc(Cl)c1F)c1nc(SC)nc(N(C)C)c1C(=O)OCC
InChIInChI=1S/C18H19ClFN3O2S/c1-6-25-17(24)13-15(21-18(26-5)22-16(13)23(3)4)10(2)11-8-7-9-12(19)14(11)20/h7-9H,2,6H2,1,3-5H3
InChIKeyBECVMPDLYMNCPJ-UHFFFAOYSA-N
MW395.89 g/mol
LogP4.30
Rot. Bonds6

About ethyl 4-[1-(3-chloro-2-fluorophenyl)ethenyl]-6-(dimethylamino)-2-methylsulfanylpyrimidine-5-carboxylate

ethyl 4-[1-(3-chloro-2-fluorophenyl)ethenyl]-6-(dimethylamino)-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 171524369) has the molecular formula C18H19ClFN3O2S and a molecular weight of 395.89 g/mol. Its IUPAC name is ethyl 4-[1-(3-chloro-2-fluorophenyl)ethenyl]-6-(dimethylamino)-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(3-chloro-2-fluorophenyl)ethenyl]-6-(dimethylamino)-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID171524369
Molecular FormulaC18H19ClFN3O2S
Molecular Weight395.89 g/mol
Exact Mass395.09
IUPAC Nameethyl 4-[1-(3-chloro-2-fluorophenyl)ethenyl]-6-(dimethylamino)-2-methylsulfanylpyrimidine-5-carboxylate
SMILESC=C(c1cccc(Cl)c1F)c1nc(SC)nc(N(C)C)c1C(=O)OCC
InChIInChI=1S/C18H19ClFN3O2S/c1-6-25-17(24)13-15(21-18(26-5)22-16(13)23(3)4)10(2)11-8-7-9-12(19)14(11)20/h7-9H,2,6H2,1,3-5H3
InChIKeyBECVMPDLYMNCPJ-UHFFFAOYSA-N
XLogP4.30
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[1-(3-chloro-2-fluorophenyl)ethenyl]-2-methylsulfanylpyrimidine-5-carboxylate
CID 171524428
ethyl 4-[[2-(2-chlorophenyl)acetyl]-methylamino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 171547149
diethyl 6-(dimethylamino)-2-(trichloromethyl)pyrimidine-4,5-dicarboxylate
CID 132534053
ethyl 2-(3-chloro-2-fluorobenzoyl)-3-methylbutanoate
CID 64717393
ethyl 5-amino-2-(3-chloro-2-fluorophenyl)-1,3-oxazole-4-carboxylate
CID 81262078
ethyl 6-chloro-2-fluoro-3-methylsulfanylbenzoate
CID 164894969
ethyl 3,4-difluoroquinoline-2-carboxylate
CID 175398160
ethyl 4-(3-fluorobenzoyl)-2-methylsulfanylpyrimidine-5-carboxylate
CID 71224238
ethyl 4-chloro-2,3-difluorobenzoate
CID 46311295
ethyl 4-chloro-2-(2-chloro-6-fluorophenyl)-6-methylpyrimidine-5-carboxylate
CID 118348302
ethyl 8-chloro-4-[2-hydroxyethyl(methyl)amino]-2-methylsulfanylquinoline-3-carboxylate
CID 2822614
3-chloro-2-fluoro-N,N-dimethylbenzamide
CID 80979607

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(3-chloro-2-fluorophenyl)ethenyl]-6-(dimethylamino)-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[1-(3-chloro-2-fluorophenyl)ethenyl]-6-(dimethylamino)-2-methylsulfanylpyrimidine-5-carboxylate (CID 171524369) is ethyl 4-[1-(3-chloro-2-fluorophenyl)ethenyl]-6-(dimethylamino)-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[1-(3-chloro-2-fluorophenyl)ethenyl]-6-(dimethylamino)-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[1-(3-chloro-2-fluorophenyl)ethenyl]-6-(dimethylamino)-2-methylsulfanylpyrimidine-5-carboxylate is C=C(c1cccc(Cl)c1F)c1nc(SC)nc(N(C)C)c1C(=O)OCC.
What is the InChIKey of ethyl 4-[1-(3-chloro-2-fluorophenyl)ethenyl]-6-(dimethylamino)-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is BECVMPDLYMNCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN3O2S/c1-6-25-17(24)13-15(21-18(26-5)22-16(13)23(3)4)10(2)11-8-7-9-12(19)14(11)20/h7-9H,2,6H2,1,3-5H3.
What are the key properties of ethyl 4-[1-(3-chloro-2-fluorophenyl)ethenyl]-6-(dimethylamino)-2-methylsulfanylpyrimidine-5-carboxylate?
ethyl 4-[1-(3-chloro-2-fluorophenyl)ethenyl]-6-(dimethylamino)-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 395.89 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(3-chloro-2-fluorophenyl)ethenyl]-6-(dimethylamino)-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 171524369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).