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

C13H11F3N4O3 — CID 122301480

IUPAC1-(2-methoxypyrimidin-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCOc1ncc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C13H11F3N4O3/c1-22-12-17-6-9(7-18-12)20-11(21)19-8-2-4-10(5-3-8)23-13(14,15)16/h2-7H,1H3,(H2,19,20,21)
InChIKeyYRPPGUGHPMDBLY-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.03
Rot. Bonds4

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

1-(2-methoxypyrimidin-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 122301480) has the molecular formula C13H11F3N4O3 and a molecular weight of 328.25 g/mol. Its IUPAC name is 1-(2-methoxypyrimidin-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-(2-methoxypyrimidin-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID122301480
Molecular FormulaC13H11F3N4O3
Molecular Weight328.25 g/mol
Exact Mass328.08
IUPAC Name1-(2-methoxypyrimidin-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCOc1ncc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C13H11F3N4O3/c1-22-12-17-6-9(7-18-12)20-11(21)19-8-2-4-10(5-3-8)23-13(14,15)16/h2-7H,1H3,(H2,19,20,21)
InChIKeyYRPPGUGHPMDBLY-UHFFFAOYSA-N
XLogP3.03
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-ethoxypyrimidin-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 122301912
1-(4-ethylphenyl)-3-(2-methoxypyrimidin-5-yl)urea
CID 91968447
1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 121137397
(2S)-2-[(6-methoxy-3-pyridinyl)amino]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 37309361
N-(2-methoxypyrimidin-5-yl)-4-(trifluoromethoxy)benzenesulfonamide
CID 71799812
[2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1,3-thiazol-5-yl] hydrogen carbonate
CID 90282270
methyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]acetate
CID 115565125
1-(3,5-difluorophenyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 71568254
1-(1H-1,2,4-triazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 115565023
4-methoxy-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 2678249
1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 11516527
2-(4-methoxyphenoxy)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2711310

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxypyrimidin-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-(2-methoxypyrimidin-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea (CID 122301480) is 1-(2-methoxypyrimidin-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-(2-methoxypyrimidin-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-(2-methoxypyrimidin-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea is COc1ncc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cn1.
What is the InChIKey of 1-(2-methoxypyrimidin-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is YRPPGUGHPMDBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4O3/c1-22-12-17-6-9(7-18-12)20-11(21)19-8-2-4-10(5-3-8)23-13(14,15)16/h2-7H,1H3,(H2,19,20,21).
What are the key properties of 1-(2-methoxypyrimidin-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
1-(2-methoxypyrimidin-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 328.25 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxypyrimidin-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 122301480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).