1-[2-(2-fluorophenoxy)ethyl]-1-methyl-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea

C21H21FN4O2S — CID 56554358

IUPAC1-[2-(2-fluorophenoxy)ethyl]-1-methyl-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
SMILESCc1cc(Sc2ncccn2)ccc1NC(=O)N(C)CCOc1ccccc1F
InChIInChI=1S/C21H21FN4O2S/c1-15-14-16(29-20-23-10-5-11-24-20)8-9-18(15)25-21(27)26(2)12-13-28-19-7-4-3-6-17(19)22/h3-11,14H,12-13H2,1-2H3,(H,25,27)
InChIKeyBLRGPHJZBRRYJR-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.62
Rot. Bonds7

About 1-[2-(2-fluorophenoxy)ethyl]-1-methyl-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea

1-[2-(2-fluorophenoxy)ethyl]-1-methyl-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea (PubChem CID 56554358) has the molecular formula C21H21FN4O2S and a molecular weight of 412.49 g/mol. Its IUPAC name is 1-[2-(2-fluorophenoxy)ethyl]-1-methyl-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[2-(2-fluorophenoxy)ethyl]-1-methyl-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
PubChem CID56554358
Molecular FormulaC21H21FN4O2S
Molecular Weight412.49 g/mol
Exact Mass412.14
IUPAC Name1-[2-(2-fluorophenoxy)ethyl]-1-methyl-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
SMILESCc1cc(Sc2ncccn2)ccc1NC(=O)N(C)CCOc1ccccc1F
InChIInChI=1S/C21H21FN4O2S/c1-15-14-16(29-20-23-10-5-11-24-20)8-9-18(15)25-21(27)26(2)12-13-28-19-7-4-3-6-17(19)22/h3-11,14H,12-13H2,1-2H3,(H,25,27)
InChIKeyBLRGPHJZBRRYJR-UHFFFAOYSA-N
XLogP4.62
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
CID 56554484
3-(2-cyano-4-fluorophenyl)-1-[2-(2-fluorophenoxy)ethyl]-1-methylurea
CID 78839338
methyl 3-[2-[3-[[2-(2-fluorophenoxy)ethyl-methylcarbamoyl]amino]phenyl]ethynyl]benzoate
CID 55740061
2-fluoro-N-[2-(2-fluorophenoxy)ethyl]-N-methylpyridine-4-carboxamide
CID 61294548
1-[[2-(ethoxymethyl)phenyl]methyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
CID 56554681
2-amino-N-[2-(2-fluorophenoxy)ethyl]-N,2-dimethylbutanamide
CID 79805740
1-(2-hydroxy-2-methylpropyl)-1-methyl-3-(2-methyl-4-phenylsulfanylphenyl)urea
CID 111926146
2-chloro-N-[2-(2-fluorophenoxy)ethyl]-N-methylpyridine-4-carboxamide
CID 60692835
(2S)-2-amino-N-[2-(2-fluorophenoxy)ethyl]-N-methylbutanamide;hydrochloride
CID 119274507
3-amino-N-[2-(2-fluorophenoxy)ethyl]-N-methylbenzamide
CID 60936955
1-[1-(4-chlorophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
CID 56554553
(3R)-1-(2,4-difluorophenyl)-N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 95139491

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenoxy)ethyl]-1-methyl-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea?
The IUPAC name of 1-[2-(2-fluorophenoxy)ethyl]-1-methyl-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea (CID 56554358) is 1-[2-(2-fluorophenoxy)ethyl]-1-methyl-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea.
What is the SMILES notation for 1-[2-(2-fluorophenoxy)ethyl]-1-methyl-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea?
The canonical SMILES for 1-[2-(2-fluorophenoxy)ethyl]-1-methyl-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea is Cc1cc(Sc2ncccn2)ccc1NC(=O)N(C)CCOc1ccccc1F.
What is the InChIKey of 1-[2-(2-fluorophenoxy)ethyl]-1-methyl-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea?
The InChIKey is BLRGPHJZBRRYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2S/c1-15-14-16(29-20-23-10-5-11-24-20)8-9-18(15)25-21(27)26(2)12-13-28-19-7-4-3-6-17(19)22/h3-11,14H,12-13H2,1-2H3,(H,25,27).
What are the key properties of 1-[2-(2-fluorophenoxy)ethyl]-1-methyl-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea?
1-[2-(2-fluorophenoxy)ethyl]-1-methyl-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea has a molecular weight of 412.49 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenoxy)ethyl]-1-methyl-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea is sourced from PubChem (CID 56554358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).