1-[2-(azetidin-3-yloxy)-5-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)pyrimidin-4-yl]oxycyclohexyl]urea

C22H27F3N6O3 — CID 126674662

IUPAC1-[2-(azetidin-3-yloxy)-5-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)pyrimidin-4-yl]oxycyclohexyl]urea
SMILESCNc1cc(OC2CCC(NC(=O)Nc3cc(C(F)(F)F)ccc3OC3CNC3)CC2)ncn1
InChIInChI=1S/C22H27F3N6O3/c1-26-19-9-20(29-12-28-19)34-15-5-3-14(4-6-15)30-21(32)31-17-8-13(22(23,24)25)2-7-18(17)33-16-10-27-11-16/h2,7-9,12,14-16,27H,3-6,10-11H2,1H3,(H,26,28,29)(H2,30,31,32)
InChIKeyJQKHBECVLBIRLR-UHFFFAOYSA-N
MW480.49 g/mol
LogP3.40
Rot. Bonds7

About 1-[2-(azetidin-3-yloxy)-5-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)pyrimidin-4-yl]oxycyclohexyl]urea

1-[2-(azetidin-3-yloxy)-5-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)pyrimidin-4-yl]oxycyclohexyl]urea (PubChem CID 126674662) has the molecular formula C22H27F3N6O3 and a molecular weight of 480.49 g/mol. Its IUPAC name is 1-[2-(azetidin-3-yloxy)-5-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)pyrimidin-4-yl]oxycyclohexyl]urea.

Molecular Properties

Compound Name1-[2-(azetidin-3-yloxy)-5-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)pyrimidin-4-yl]oxycyclohexyl]urea
PubChem CID126674662
Molecular FormulaC22H27F3N6O3
Molecular Weight480.49 g/mol
Exact Mass480.21
IUPAC Name1-[2-(azetidin-3-yloxy)-5-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)pyrimidin-4-yl]oxycyclohexyl]urea
SMILESCNc1cc(OC2CCC(NC(=O)Nc3cc(C(F)(F)F)ccc3OC3CNC3)CC2)ncn1
InChIInChI=1S/C22H27F3N6O3/c1-26-19-9-20(29-12-28-19)34-15-5-3-14(4-6-15)30-21(32)31-17-8-13(22(23,24)25)2-7-18(17)33-16-10-27-11-16/h2,7-9,12,14-16,27H,3-6,10-11H2,1H3,(H,26,28,29)(H2,30,31,32)
InChIKeyJQKHBECVLBIRLR-UHFFFAOYSA-N
XLogP3.40
TPSA109.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[2-(azetidin-3-yloxy)-5-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)pyrimidin-4-yl]oxycyclohexyl]urea with MolForge

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Related Compounds

tert-butyl 4-[2-(cyclohexylcarbamoylamino)-4-(trifluoromethyl)phenoxy]piperidine-1-carboxylate
CID 126674622
1-cyclohexyl-3-[2-(oxetan-3-yloxy)-5-(trifluoromethyl)phenyl]urea;1H-pyrimidin-6-one
CID 145268924
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[(3R)-pyrrolidin-3-yl]urea
CID 74233216
N-methyl-4-[4-[[2-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 58919781
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-piperidin-3-ylurea
CID 165430468
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(3S)-pyrrolidin-3-yl]urea;hydrochloride
CID 165430475
6-(4,4-dimethylcyclohexyl)oxy-N-methylpyrimidin-4-amine
CID 114342901
1-cyclohexyl-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea;3-(methoxymethyl)pyridine
CID 145268916
1-[3-chloro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 50994967
1-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 90634468
1-(5-methylpiperidin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 107585253
1-cyclopropyl-3-[4-ethoxy-2-(trifluoromethyl)phenyl]urea
CID 47420595

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azetidin-3-yloxy)-5-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)pyrimidin-4-yl]oxycyclohexyl]urea?
The IUPAC name of 1-[2-(azetidin-3-yloxy)-5-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)pyrimidin-4-yl]oxycyclohexyl]urea (CID 126674662) is 1-[2-(azetidin-3-yloxy)-5-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)pyrimidin-4-yl]oxycyclohexyl]urea.
What is the SMILES notation for 1-[2-(azetidin-3-yloxy)-5-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)pyrimidin-4-yl]oxycyclohexyl]urea?
The canonical SMILES for 1-[2-(azetidin-3-yloxy)-5-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)pyrimidin-4-yl]oxycyclohexyl]urea is CNc1cc(OC2CCC(NC(=O)Nc3cc(C(F)(F)F)ccc3OC3CNC3)CC2)ncn1.
What is the InChIKey of 1-[2-(azetidin-3-yloxy)-5-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)pyrimidin-4-yl]oxycyclohexyl]urea?
The InChIKey is JQKHBECVLBIRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N6O3/c1-26-19-9-20(29-12-28-19)34-15-5-3-14(4-6-15)30-21(32)31-17-8-13(22(23,24)25)2-7-18(17)33-16-10-27-11-16/h2,7-9,12,14-16,27H,3-6,10-11H2,1H3,(H,26,28,29)(H2,30,31,32).
What are the key properties of 1-[2-(azetidin-3-yloxy)-5-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)pyrimidin-4-yl]oxycyclohexyl]urea?
1-[2-(azetidin-3-yloxy)-5-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)pyrimidin-4-yl]oxycyclohexyl]urea has a molecular weight of 480.49 g/mol, XLogP of 3.40, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azetidin-3-yloxy)-5-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)pyrimidin-4-yl]oxycyclohexyl]urea is sourced from PubChem (CID 126674662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).