1,1-diethyl-3-[4-fluoro-3-[3-(4-methylmorpholin-3-yl)imidazo[1,2-a]pyrimidin-7-yl]phenyl]urea

C22H27FN6O2 — CID 145257564

IUPAC1,1-diethyl-3-[4-fluoro-3-[3-(4-methylmorpholin-3-yl)imidazo[1,2-a]pyrimidin-7-yl]phenyl]urea
SMILESCCN(CC)C(=O)Nc1ccc(F)c(-c2ccn3c(C4COCCN4C)cnc3n2)c1
InChIInChI=1S/C22H27FN6O2/c1-4-28(5-2)22(30)25-15-6-7-17(23)16(12-15)18-8-9-29-19(13-24-21(29)26-18)20-14-31-11-10-27(20)3/h6-9,12-13,20H,4-5,10-11,14H2,1-3H3,(H,25,30)
InChIKeyXBYCKVMGDPNUSM-UHFFFAOYSA-N
MW426.50 g/mol
LogP3.41
Rot. Bonds5

About 1,1-diethyl-3-[4-fluoro-3-[3-(4-methylmorpholin-3-yl)imidazo[1,2-a]pyrimidin-7-yl]phenyl]urea

1,1-diethyl-3-[4-fluoro-3-[3-(4-methylmorpholin-3-yl)imidazo[1,2-a]pyrimidin-7-yl]phenyl]urea (PubChem CID 145257564) has the molecular formula C22H27FN6O2 and a molecular weight of 426.50 g/mol. Its IUPAC name is 1,1-diethyl-3-[4-fluoro-3-[3-(4-methylmorpholin-3-yl)imidazo[1,2-a]pyrimidin-7-yl]phenyl]urea.

Molecular Properties

Compound Name1,1-diethyl-3-[4-fluoro-3-[3-(4-methylmorpholin-3-yl)imidazo[1,2-a]pyrimidin-7-yl]phenyl]urea
PubChem CID145257564
Molecular FormulaC22H27FN6O2
Molecular Weight426.50 g/mol
Exact Mass426.22
IUPAC Name1,1-diethyl-3-[4-fluoro-3-[3-(4-methylmorpholin-3-yl)imidazo[1,2-a]pyrimidin-7-yl]phenyl]urea
SMILESCCN(CC)C(=O)Nc1ccc(F)c(-c2ccn3c(C4COCCN4C)cnc3n2)c1
InChIInChI=1S/C22H27FN6O2/c1-4-28(5-2)22(30)25-15-6-7-17(23)16(12-15)18-8-9-29-19(13-24-21(29)26-18)20-14-31-11-10-27(20)3/h6-9,12-13,20H,4-5,10-11,14H2,1-3H3,(H,25,30)
InChIKeyXBYCKVMGDPNUSM-UHFFFAOYSA-N
XLogP3.41
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3-[4-fluoro-3-[3-(4-methylmorpholin-3-yl)imidazo[1,2-a]pyrimidin-7-yl]phenyl]urea?
The IUPAC name of 1,1-diethyl-3-[4-fluoro-3-[3-(4-methylmorpholin-3-yl)imidazo[1,2-a]pyrimidin-7-yl]phenyl]urea (CID 145257564) is 1,1-diethyl-3-[4-fluoro-3-[3-(4-methylmorpholin-3-yl)imidazo[1,2-a]pyrimidin-7-yl]phenyl]urea.
What is the SMILES notation for 1,1-diethyl-3-[4-fluoro-3-[3-(4-methylmorpholin-3-yl)imidazo[1,2-a]pyrimidin-7-yl]phenyl]urea?
The canonical SMILES for 1,1-diethyl-3-[4-fluoro-3-[3-(4-methylmorpholin-3-yl)imidazo[1,2-a]pyrimidin-7-yl]phenyl]urea is CCN(CC)C(=O)Nc1ccc(F)c(-c2ccn3c(C4COCCN4C)cnc3n2)c1.
What is the InChIKey of 1,1-diethyl-3-[4-fluoro-3-[3-(4-methylmorpholin-3-yl)imidazo[1,2-a]pyrimidin-7-yl]phenyl]urea?
The InChIKey is XBYCKVMGDPNUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O2/c1-4-28(5-2)22(30)25-15-6-7-17(23)16(12-15)18-8-9-29-19(13-24-21(29)26-18)20-14-31-11-10-27(20)3/h6-9,12-13,20H,4-5,10-11,14H2,1-3H3,(H,25,30).
What are the key properties of 1,1-diethyl-3-[4-fluoro-3-[3-(4-methylmorpholin-3-yl)imidazo[1,2-a]pyrimidin-7-yl]phenyl]urea?
1,1-diethyl-3-[4-fluoro-3-[3-(4-methylmorpholin-3-yl)imidazo[1,2-a]pyrimidin-7-yl]phenyl]urea has a molecular weight of 426.50 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3-[4-fluoro-3-[3-(4-methylmorpholin-3-yl)imidazo[1,2-a]pyrimidin-7-yl]phenyl]urea is sourced from PubChem (CID 145257564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).