1-[3-[7-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-ethylurea

C21H18F3N7O — CID 44548564

IUPAC1-[3-[7-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1cccc(-c2cnc3cc(-c4ncc(C(F)(F)F)c(N)n4)ccn23)c1
InChIInChI=1S/C21H18F3N7O/c1-2-26-20(32)29-14-5-3-4-12(8-14)16-11-27-17-9-13(6-7-31(16)17)19-28-10-15(18(25)30-19)21(22,23)24/h3-11H,2H2,1H3,(H2,25,28,30)(H2,26,29,32)
InChIKeyYUBNVBSTUSZFME-UHFFFAOYSA-N
MW441.42 g/mol
LogP4.20
Rot. Bonds4

About 1-[3-[7-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-ethylurea

1-[3-[7-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-ethylurea (PubChem CID 44548564) has the molecular formula C21H18F3N7O and a molecular weight of 441.42 g/mol. Its IUPAC name is 1-[3-[7-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-ethylurea.

Molecular Properties

Compound Name1-[3-[7-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-ethylurea
PubChem CID44548564
Molecular FormulaC21H18F3N7O
Molecular Weight441.42 g/mol
Exact Mass441.15
IUPAC Name1-[3-[7-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1cccc(-c2cnc3cc(-c4ncc(C(F)(F)F)c(N)n4)ccn23)c1
InChIInChI=1S/C21H18F3N7O/c1-2-26-20(32)29-14-5-3-4-12(8-14)16-11-27-17-9-13(6-7-31(16)17)19-28-10-15(18(25)30-19)21(22,23)24/h3-11H,2H2,1H3,(H2,25,28,30)(H2,26,29,32)
InChIKeyYUBNVBSTUSZFME-UHFFFAOYSA-N
XLogP4.20
TPSA110.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-ethylurea?
The IUPAC name of 1-[3-[7-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-ethylurea (CID 44548564) is 1-[3-[7-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-ethylurea.
What is the SMILES notation for 1-[3-[7-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-ethylurea?
The canonical SMILES for 1-[3-[7-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-ethylurea is CCNC(=O)Nc1cccc(-c2cnc3cc(-c4ncc(C(F)(F)F)c(N)n4)ccn23)c1.
What is the InChIKey of 1-[3-[7-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-ethylurea?
The InChIKey is YUBNVBSTUSZFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N7O/c1-2-26-20(32)29-14-5-3-4-12(8-14)16-11-27-17-9-13(6-7-31(16)17)19-28-10-15(18(25)30-19)21(22,23)24/h3-11H,2H2,1H3,(H2,25,28,30)(H2,26,29,32).
What are the key properties of 1-[3-[7-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-ethylurea?
1-[3-[7-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-ethylurea has a molecular weight of 441.42 g/mol, XLogP of 4.20, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-ethylurea is sourced from PubChem (CID 44548564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).