1-(2-ethoxypyrimidin-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea

C14H13F3N4O3 — CID 122301912

IUPAC1-(2-ethoxypyrimidin-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCCOc1ncc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C14H13F3N4O3/c1-2-23-13-18-7-10(8-19-13)21-12(22)20-9-3-5-11(6-4-9)24-14(15,16)17/h3-8H,2H2,1H3,(H2,20,21,22)
InChIKeyWFMWITPUNDYSEZ-UHFFFAOYSA-N
MW342.28 g/mol
LogP3.42
Rot. Bonds5

About 1-(2-ethoxypyrimidin-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea

1-(2-ethoxypyrimidin-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 122301912) has the molecular formula C14H13F3N4O3 and a molecular weight of 342.28 g/mol. Its IUPAC name is 1-(2-ethoxypyrimidin-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-(2-ethoxypyrimidin-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID122301912
Molecular FormulaC14H13F3N4O3
Molecular Weight342.28 g/mol
Exact Mass342.09
IUPAC Name1-(2-ethoxypyrimidin-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCCOc1ncc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C14H13F3N4O3/c1-2-23-13-18-7-10(8-19-13)21-12(22)20-9-3-5-11(6-4-9)24-14(15,16)17/h3-8H,2H2,1H3,(H2,20,21,22)
InChIKeyWFMWITPUNDYSEZ-UHFFFAOYSA-N
XLogP3.42
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methoxypyrimidin-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 122301480
[2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1,3-thiazol-5-yl] hydrogen carbonate
CID 90282270
N-(2-ethoxypyrimidin-5-yl)-2,2-dimethylpropanamide
CID 122301757
methyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]acetate
CID 115565125
1-(4-ethylphenyl)-3-(2-methoxypyrimidin-5-yl)urea
CID 91968447
2-ethyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid
CID 139384591
1-(3,5-difluorophenyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 71568254
1-[2-[2-(3-ethoxypentan-3-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 68532058
1-(1H-1,2,4-triazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 115565023
ethyl 4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoylamino]benzoate
CID 11632715
1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 11516527
1-[2-methyl-3-(methylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 115565113

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxypyrimidin-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-(2-ethoxypyrimidin-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea (CID 122301912) is 1-(2-ethoxypyrimidin-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-(2-ethoxypyrimidin-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-(2-ethoxypyrimidin-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea is CCOc1ncc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cn1.
What is the InChIKey of 1-(2-ethoxypyrimidin-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is WFMWITPUNDYSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O3/c1-2-23-13-18-7-10(8-19-13)21-12(22)20-9-3-5-11(6-4-9)24-14(15,16)17/h3-8H,2H2,1H3,(H2,20,21,22).
What are the key properties of 1-(2-ethoxypyrimidin-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
1-(2-ethoxypyrimidin-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 342.28 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxypyrimidin-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 122301912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).