ethyl 4-(4-fluorophenyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate

C14H13FN2O2S2 — CID 1484743

IUPACethyl 4-(4-fluorophenyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1Sc1ccc(F)cc1
InChIInChI=1S/C14H13FN2O2S2/c1-3-19-13(18)11-8-16-14(20-2)17-12(11)21-10-6-4-9(15)5-7-10/h4-8H,3H2,1-2H3
InChIKeyWLGGYGKOVKWYGJ-UHFFFAOYSA-N
MW324.40 g/mol
LogP3.67
Rot. Bonds5

About ethyl 4-(4-fluorophenyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate

ethyl 4-(4-fluorophenyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 1484743) has the molecular formula C14H13FN2O2S2 and a molecular weight of 324.40 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID1484743
Molecular FormulaC14H13FN2O2S2
Molecular Weight324.40 g/mol
Exact Mass324.04
IUPAC Nameethyl 4-(4-fluorophenyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1Sc1ccc(F)cc1
InChIInChI=1S/C14H13FN2O2S2/c1-3-19-13(18)11-8-16-14(20-2)17-12(11)21-10-6-4-9(15)5-7-10/h4-8H,3H2,1-2H3
InChIKeyWLGGYGKOVKWYGJ-UHFFFAOYSA-N
XLogP3.67
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 53.67
H-Bond Donors ≤ 50
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
4-Amino-2-phenethylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester
CID 864377
Ethyl 4-[(2,5-dichlorophenyl)sulfanyl]-2-(methylsulfanyl)-5-pyrimidinecarboxylate
CID 1484740
Ethyl 4-[(2,4-dichlorophenyl)sulfanyl]-2-(methylsulfanyl)-5-pyrimidinecarboxylate
CID 1484742
Ethyl 4-[(2-chlorophenyl)sulfanyl]-2-(methylsulfanyl)-5-pyrimidinecarboxylate
CID 1484747
Ethyl 4-amino-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine-5-carboxylate
CID 774044
Ethyl 2-(methylsulfanyl)-4-{[3-(trifluoromethyl)phenyl]sulfanyl}-5-pyrimidinecarboxylate
CID 1484748
Ethyl 4-amino-2-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)pyrimidine-5-carboxylate
CID 2810525
Ethyl 4-{[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl}-2-(methylsulfanyl)-5-pyrimidinecarboxylate
CID 11837336

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate (CID 1484743) is ethyl 4-(4-fluorophenyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1Sc1ccc(F)cc1.
What is the InChIKey of ethyl 4-(4-fluorophenyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is WLGGYGKOVKWYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O2S2/c1-3-19-13(18)11-8-16-14(20-2)17-12(11)21-10-6-4-9(15)5-7-10/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 4-(4-fluorophenyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate?
ethyl 4-(4-fluorophenyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 324.40 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 1484743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).