1-ethyl-3-[3-[7-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea

C21H17F3N6O — CID 44548566

IUPAC1-ethyl-3-[3-[7-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea
SMILESCCNC(=O)Nc1cccc(-c2cnc3cc(-c4ccnc(C(F)(F)F)n4)ccn23)c1
InChIInChI=1S/C21H17F3N6O/c1-2-25-20(31)28-15-5-3-4-14(10-15)17-12-27-18-11-13(7-9-30(17)18)16-6-8-26-19(29-16)21(22,23)24/h3-12H,2H2,1H3,(H2,25,28,31)
InChIKeyXYVZFIVSVIRMCL-UHFFFAOYSA-N
MW426.40 g/mol
LogP4.62
Rot. Bonds4

About 1-ethyl-3-[3-[7-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea

1-ethyl-3-[3-[7-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea (PubChem CID 44548566) has the molecular formula C21H17F3N6O and a molecular weight of 426.40 g/mol. Its IUPAC name is 1-ethyl-3-[3-[7-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[3-[7-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea
PubChem CID44548566
Molecular FormulaC21H17F3N6O
Molecular Weight426.40 g/mol
Exact Mass426.14
IUPAC Name1-ethyl-3-[3-[7-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea
SMILESCCNC(=O)Nc1cccc(-c2cnc3cc(-c4ccnc(C(F)(F)F)n4)ccn23)c1
InChIInChI=1S/C21H17F3N6O/c1-2-25-20(31)28-15-5-3-4-14(10-15)17-12-27-18-11-13(7-9-30(17)18)16-6-8-26-19(29-16)21(22,23)24/h3-12H,2H2,1H3,(H2,25,28,31)
InChIKeyXYVZFIVSVIRMCL-UHFFFAOYSA-N
XLogP4.62
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[7-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea?
The IUPAC name of 1-ethyl-3-[3-[7-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea (CID 44548566) is 1-ethyl-3-[3-[7-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea.
What is the SMILES notation for 1-ethyl-3-[3-[7-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea?
The canonical SMILES for 1-ethyl-3-[3-[7-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea is CCNC(=O)Nc1cccc(-c2cnc3cc(-c4ccnc(C(F)(F)F)n4)ccn23)c1.
What is the InChIKey of 1-ethyl-3-[3-[7-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea?
The InChIKey is XYVZFIVSVIRMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O/c1-2-25-20(31)28-15-5-3-4-14(10-15)17-12-27-18-11-13(7-9-30(17)18)16-6-8-26-19(29-16)21(22,23)24/h3-12H,2H2,1H3,(H2,25,28,31).
What are the key properties of 1-ethyl-3-[3-[7-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea?
1-ethyl-3-[3-[7-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea has a molecular weight of 426.40 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-[7-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea is sourced from PubChem (CID 44548566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).