ethyl 4-amino-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine-5-carboxylate

C15H14F3N3O2S — CID 2810525

IUPACethyl 4-amino-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCc2cccc(C(F)(F)F)c2)nc1N
InChIInChI=1S/C15H14F3N3O2S/c1-2-23-13(22)11-7-20-14(21-12(11)19)24-8-9-4-3-5-10(6-9)15(16,17)18/h3-7H,2,8H2,1H3,(H2,19,20,21)
InChIKeyDUSOFCIOLUBQDD-UHFFFAOYSA-N
MW357.36 g/mol
LogP3.55
Rot. Bonds5

About ethyl 4-amino-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine-5-carboxylate

ethyl 4-amino-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine-5-carboxylate (PubChem CID 2810525) has the molecular formula C15H14F3N3O2S and a molecular weight of 357.36 g/mol. Its IUPAC name is ethyl 4-amino-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine-5-carboxylate
PubChem CID2810525
Molecular FormulaC15H14F3N3O2S
Molecular Weight357.36 g/mol
Exact Mass357.08
IUPAC Nameethyl 4-amino-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCc2cccc(C(F)(F)F)c2)nc1N
InChIInChI=1S/C15H14F3N3O2S/c1-2-23-13(22)11-7-20-14(21-12(11)19)24-8-9-4-3-5-10(6-9)15(16,17)18/h3-7H,2,8H2,1H3,(H2,19,20,21)
InChIKeyDUSOFCIOLUBQDD-UHFFFAOYSA-N
XLogP3.55
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-Amino-2-(3-methyl-benzylsulfanyl)-pyrimidine-5-carboxylic acid ethyl ester
CID 757678
Ethyl4-amino-2-[(4-methylbenzyl)thio]-5-pyrimidinecarboxylate
CID 757679
5-Pyrimidinecarboxylic acid, 4-amino-2-[(phenylmethyl)thio]-, ethyl ester
CID 251641
Ethyl 2-(methylsulfanyl)-4-(phenylsulfanyl)-5-pyrimidinecarboxylate
CID 295703
Ethyl 4-amino-2-phenylpyrimidine-5-carboxylate
CID 2843656
4-Amino-2-(phenacylthio)-5-pyrimidinecarboxylic acid ethyl ester
CID 747731
4-Amino-2-(4-tert-butyl-benzylsulfanyl)-pyrimidine-5-carboxylic acid ethyl ester
CID 801317
4-Amino-2-phenethylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester
CID 864377
Ethyl 4-amino-2-(naphthylmethylthio)pyrimidine-5-carboxylate
CID 939549
7-Ethylsulfanyl-2-(2-fluorophenyl)pyrimido[4,5-d][1,3]oxazin-4-one
CID 9882885
Ethyl 4-amino-2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-5-carboxylate
CID 629574
ethyl 2-[(1E)-3-(4-methylphenyl)-3-oxoprop-1-enylthio]-4-aminopyrimidine-5-car boxylate
CID 5716603

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine-5-carboxylate (CID 2810525) is ethyl 4-amino-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCc2cccc(C(F)(F)F)c2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine-5-carboxylate?
The InChIKey is DUSOFCIOLUBQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O2S/c1-2-23-13(22)11-7-20-14(21-12(11)19)24-8-9-4-3-5-10(6-9)15(16,17)18/h3-7H,2,8H2,1H3,(H2,19,20,21).
What are the key properties of ethyl 4-amino-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine-5-carboxylate?
ethyl 4-amino-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine-5-carboxylate has a molecular weight of 357.36 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 2810525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).