1-[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea

C22H27F3N6O4 — CID 59258756

IUPAC1-[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(N2CCOCC2)nc(OCCN2CCOCC2)n1
InChIInChI=1S/C22H27F3N6O4/c23-22(24,25)16-2-1-3-17(14-16)26-20(32)27-18-15-19(31-7-11-34-12-8-31)29-21(28-18)35-13-6-30-4-9-33-10-5-30/h1-3,14-15H,4-13H2,(H2,26,27,28,29,32)
InChIKeyPCAFPIRECKJXHX-UHFFFAOYSA-N
MW496.49 g/mol
LogP2.69
Rot. Bonds7

About 1-[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 59258756) has the molecular formula C22H27F3N6O4 and a molecular weight of 496.49 g/mol. Its IUPAC name is 1-[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID59258756
Molecular FormulaC22H27F3N6O4
Molecular Weight496.49 g/mol
Exact Mass496.20
IUPAC Name1-[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(N2CCOCC2)nc(OCCN2CCOCC2)n1
InChIInChI=1S/C22H27F3N6O4/c23-22(24,25)16-2-1-3-17(14-16)26-20(32)27-18-15-19(31-7-11-34-12-8-31)29-21(28-18)35-13-6-30-4-9-33-10-5-30/h1-3,14-15H,4-13H2,(H2,26,27,28,29,32)
InChIKeyPCAFPIRECKJXHX-UHFFFAOYSA-N
XLogP2.69
TPSA101.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-(3-bromophenyl)-3-[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]urea
CID 59258726
1-(3-methylphenyl)-3-[2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]urea
CID 11711913
1-(3-cyanophenyl)-3-[2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]urea
CID 59258635
1-[3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 71532895
1-[4-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 148671648
1-[4-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90134872
N-(2-morpholin-4-ylethyl)-N'-[3-(trifluoromethyl)phenyl]propanediamide
CID 108944086
2-methyl-6-morpholin-4-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 112869941
6-(2-morpholin-4-ylethylamino)-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109344513
6-(2-morpholin-4-ylethylamino)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 109154066
2-[[3,5-dichloro-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide
CID 11308415
1-[4-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 25015205

Frequently Asked Questions

What is the IUPAC name of 1-[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 59258756) is 1-[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(N2CCOCC2)nc(OCCN2CCOCC2)n1.
What is the InChIKey of 1-[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is PCAFPIRECKJXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N6O4/c23-22(24,25)16-2-1-3-17(14-16)26-20(32)27-18-15-19(31-7-11-34-12-8-31)29-21(28-18)35-13-6-30-4-9-33-10-5-30/h1-3,14-15H,4-13H2,(H2,26,27,28,29,32).
What are the key properties of 1-[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 496.49 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 59258756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).