1-[2-(4,5-dimethylimidazol-1-yl)pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea

C17H15F3N6O — CID 121112819

IUPAC1-[2-(4,5-dimethylimidazol-1-yl)pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1ncn(-c2ncc(NC(=O)Nc3cccc(C(F)(F)F)c3)cn2)c1C
InChIInChI=1S/C17H15F3N6O/c1-10-11(2)26(9-23-10)15-21-7-14(8-22-15)25-16(27)24-13-5-3-4-12(6-13)17(18,19)20/h3-9H,1-2H3,(H2,24,25,27)
InChIKeyQFIBQTYYPWIXEE-UHFFFAOYSA-N
MW376.34 g/mol
LogP3.94
Rot. Bonds3

About 1-[2-(4,5-dimethylimidazol-1-yl)pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-[2-(4,5-dimethylimidazol-1-yl)pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 121112819) has the molecular formula C17H15F3N6O and a molecular weight of 376.34 g/mol. Its IUPAC name is 1-[2-(4,5-dimethylimidazol-1-yl)pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(4,5-dimethylimidazol-1-yl)pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID121112819
Molecular FormulaC17H15F3N6O
Molecular Weight376.34 g/mol
Exact Mass376.13
IUPAC Name1-[2-(4,5-dimethylimidazol-1-yl)pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1ncn(-c2ncc(NC(=O)Nc3cccc(C(F)(F)F)c3)cn2)c1C
InChIInChI=1S/C17H15F3N6O/c1-10-11(2)26(9-23-10)15-21-7-14(8-22-15)25-16(27)24-13-5-3-4-12(6-13)17(18,19)20/h3-9H,1-2H3,(H2,24,25,27)
InChIKeyQFIBQTYYPWIXEE-UHFFFAOYSA-N
XLogP3.94
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4,5-dimethylimidazol-1-yl)pyrimidin-5-yl]-3-(4-methylphenyl)urea
CID 121112815
2-methyl-N-(2-methylpyrimidin-5-yl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 144732168
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
1-(1-methylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 47264322
1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 17183398
1-(3-ethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 878376
1-(2,5-dimethylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 4101764
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 17284087
1-(3,5-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 971869
1-(5-methyl-1,2-oxazol-3-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 978129
1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
CID 4106892

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4,5-dimethylimidazol-1-yl)pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-(4,5-dimethylimidazol-1-yl)pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 121112819) is 1-[2-(4,5-dimethylimidazol-1-yl)pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(4,5-dimethylimidazol-1-yl)pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-(4,5-dimethylimidazol-1-yl)pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea is Cc1ncn(-c2ncc(NC(=O)Nc3cccc(C(F)(F)F)c3)cn2)c1C.
What is the InChIKey of 1-[2-(4,5-dimethylimidazol-1-yl)pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is QFIBQTYYPWIXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N6O/c1-10-11(2)26(9-23-10)15-21-7-14(8-22-15)25-16(27)24-13-5-3-4-12(6-13)17(18,19)20/h3-9H,1-2H3,(H2,24,25,27).
What are the key properties of 1-[2-(4,5-dimethylimidazol-1-yl)pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[2-(4,5-dimethylimidazol-1-yl)pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 376.34 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,5-dimethylimidazol-1-yl)pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 121112819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).