1-[4-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C25H26F3N5O2 — CID 148671648

IUPAC1-[4-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(-c2cnc(CCCN3CCOCC3)nc2)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H26F3N5O2/c26-25(27,28)20-3-1-4-22(15-20)32-24(34)31-21-8-6-18(7-9-21)19-16-29-23(30-17-19)5-2-10-33-11-13-35-14-12-33/h1,3-4,6-9,15-17H,2,5,10-14H2,(H2,31,32,34)
InChIKeyNPVKUUYLIFROFN-UHFFFAOYSA-N
MW485.51 g/mol
LogP5.07
Rot. Bonds7

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

1-[4-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 148671648) has the molecular formula C25H26F3N5O2 and a molecular weight of 485.51 g/mol. Its IUPAC name is 1-[4-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID148671648
Molecular FormulaC25H26F3N5O2
Molecular Weight485.51 g/mol
Exact Mass485.20
IUPAC Name1-[4-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(-c2cnc(CCCN3CCOCC3)nc2)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H26F3N5O2/c26-25(27,28)20-3-1-4-22(15-20)32-24(34)31-21-8-6-18(7-9-21)19-16-29-23(30-17-19)5-2-10-33-11-13-35-14-12-33/h1,3-4,6-9,15-17H,2,5,10-14H2,(H2,31,32,34)
InChIKeyNPVKUUYLIFROFN-UHFFFAOYSA-N
XLogP5.07
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.51
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]phenyl]urea
CID 51029973
1-[4-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 25014776
1-[4-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 25015205
1-[4-[1-(2-hydroxyethyl)-6-(morpholin-4-ylmethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 59592763
1-[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 59258756
N-(2-morpholin-4-ylethyl)-N'-[3-(trifluoromethyl)phenyl]propanediamide
CID 108944086
1-[4-(1-morpholin-4-ylethenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 158434163
(2S)-2-[methyl(2-morpholin-4-ylethyl)amino]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 97067662
6-(2-morpholin-4-ylethylamino)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 109154066
1-N-[4-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-c]pyridin-4-yl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine
CID 89264866
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-(2-morpholin-4-ylethyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea
CID 10303457
1-[4-[3-amino-7-(3-morpholin-4-ylpropoxy)-1H-indazol-4-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 66680715

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 148671648) is 1-[4-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(-c2cnc(CCCN3CCOCC3)nc2)cc1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[4-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is NPVKUUYLIFROFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O2/c26-25(27,28)20-3-1-4-22(15-20)32-24(34)31-21-8-6-18(7-9-21)19-16-29-23(30-17-19)5-2-10-33-11-13-35-14-12-33/h1,3-4,6-9,15-17H,2,5,10-14H2,(H2,31,32,34).
What are the key properties of 1-[4-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 485.51 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 148671648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).