ethyl 4-[[2-(2-chlorophenyl)acetyl]-methylamino]-2-methylsulfanylpyrimidine-5-carboxylate

C17H18ClN3O3S — CID 171547149

IUPACethyl 4-[[2-(2-chlorophenyl)acetyl]-methylamino]-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1N(C)C(=O)Cc1ccccc1Cl
InChIInChI=1S/C17H18ClN3O3S/c1-4-24-16(23)12-10-19-17(25-3)20-15(12)21(2)14(22)9-11-7-5-6-8-13(11)18/h5-8,10H,4,9H2,1-3H3
InChIKeyXVFBRXALTXYHSC-UHFFFAOYSA-N
MW379.87 g/mol
LogP3.23
Rot. Bonds6

About ethyl 4-[[2-(2-chlorophenyl)acetyl]-methylamino]-2-methylsulfanylpyrimidine-5-carboxylate

ethyl 4-[[2-(2-chlorophenyl)acetyl]-methylamino]-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 171547149) has the molecular formula C17H18ClN3O3S and a molecular weight of 379.87 g/mol. Its IUPAC name is ethyl 4-[[2-(2-chlorophenyl)acetyl]-methylamino]-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(2-chlorophenyl)acetyl]-methylamino]-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID171547149
Molecular FormulaC17H18ClN3O3S
Molecular Weight379.87 g/mol
Exact Mass379.08
IUPAC Nameethyl 4-[[2-(2-chlorophenyl)acetyl]-methylamino]-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1N(C)C(=O)Cc1ccccc1Cl
InChIInChI=1S/C17H18ClN3O3S/c1-4-24-16(23)12-10-19-17(25-3)20-15(12)21(2)14(22)9-11-7-5-6-8-13(11)18/h5-8,10H,4,9H2,1-3H3
InChIKeyXVFBRXALTXYHSC-UHFFFAOYSA-N
XLogP3.23
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[(3-ethoxy-3-oxopropyl)-methylamino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 67983089
ethyl 4-[1-(3-chloro-2-fluorophenyl)ethenyl]-2-methylsulfanylpyrimidine-5-carboxylate
CID 171524428
ethyl 2-methylsulfanyl-4-(2-phenylacetyl)pyrimidine-5-carboxylate
CID 71224457
ethyl 4-[2-hydroxy-N-(pyridin-2-ylmethyl)anilino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 108773745
ethyl 4,8-dichloroquinoline-3-carboxylate
CID 728974
ethyl 2-methylsulfanyl-4-(naphthalen-1-ylamino)pyrimidine-5-carboxylate
CID 849417
ethyl 4-benzamido-2-methylsulfanylpyrimidine-5-carboxylate
CID 39847946
ethyl 4-(chloromethyl)-2-[(2-chlorophenyl)methyl]pyrimidine-5-carboxylate
CID 102973384
ethyl 2-methylsulfanyl-4-quinolin-8-yloxypyrimidine-5-carboxylate
CID 4561647
ethyl 2-[(2-chlorophenyl)methylsulfanyl]-1-ethyl-6-oxopyrimidine-5-carboxylate
CID 7748770
ethyl 2-methylsulfanyl-4-[2-(2-phenylacetyl)hydrazinyl]pyrimidine-5-carboxylate
CID 23016666
ethyl 4-[1-(3-chloro-2-fluorophenyl)ethenyl]-6-(dimethylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 171524369

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(2-chlorophenyl)acetyl]-methylamino]-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[[2-(2-chlorophenyl)acetyl]-methylamino]-2-methylsulfanylpyrimidine-5-carboxylate (CID 171547149) is ethyl 4-[[2-(2-chlorophenyl)acetyl]-methylamino]-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(2-chlorophenyl)acetyl]-methylamino]-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[[2-(2-chlorophenyl)acetyl]-methylamino]-2-methylsulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1N(C)C(=O)Cc1ccccc1Cl.
What is the InChIKey of ethyl 4-[[2-(2-chlorophenyl)acetyl]-methylamino]-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is XVFBRXALTXYHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3S/c1-4-24-16(23)12-10-19-17(25-3)20-15(12)21(2)14(22)9-11-7-5-6-8-13(11)18/h5-8,10H,4,9H2,1-3H3.
What are the key properties of ethyl 4-[[2-(2-chlorophenyl)acetyl]-methylamino]-2-methylsulfanylpyrimidine-5-carboxylate?
ethyl 4-[[2-(2-chlorophenyl)acetyl]-methylamino]-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 379.87 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(2-chlorophenyl)acetyl]-methylamino]-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 171547149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).