1-[2-(oxetan-3-yloxy)-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-(4-pyrimidin-2-yloxycyclohexyl)urea

C20H23F5N4O4S — CID 126674644

IUPAC1-[2-(oxetan-3-yloxy)-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-(4-pyrimidin-2-yloxycyclohexyl)urea
SMILESO=C(Nc1cc(S(F)(F)(F)(F)F)ccc1OC1COC1)NC1CCC(Oc2ncccn2)CC1
InChIInChI=1S/C20H23F5N4O4S/c21-34(22,23,24,25)16-6-7-18(32-15-11-31-12-15)17(10-16)29-19(30)28-13-2-4-14(5-3-13)33-20-26-8-1-9-27-20/h1,6-10,13-15H,2-5,11-12H2,(H2,28,29,30)
InChIKeyMSMHSCBVGKGHHX-UHFFFAOYSA-N
MW510.49 g/mol
LogP5.42
Rot. Bonds7

About 1-[2-(oxetan-3-yloxy)-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-(4-pyrimidin-2-yloxycyclohexyl)urea

1-[2-(oxetan-3-yloxy)-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-(4-pyrimidin-2-yloxycyclohexyl)urea (PubChem CID 126674644) has the molecular formula C20H23F5N4O4S and a molecular weight of 510.49 g/mol. Its IUPAC name is 1-[2-(oxetan-3-yloxy)-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-(4-pyrimidin-2-yloxycyclohexyl)urea.

Molecular Properties

Compound Name1-[2-(oxetan-3-yloxy)-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-(4-pyrimidin-2-yloxycyclohexyl)urea
PubChem CID126674644
Molecular FormulaC20H23F5N4O4S
Molecular Weight510.49 g/mol
Exact Mass510.14
IUPAC Name1-[2-(oxetan-3-yloxy)-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-(4-pyrimidin-2-yloxycyclohexyl)urea
SMILESO=C(Nc1cc(S(F)(F)(F)(F)F)ccc1OC1COC1)NC1CCC(Oc2ncccn2)CC1
InChIInChI=1S/C20H23F5N4O4S/c21-34(22,23,24,25)16-6-7-18(32-15-11-31-12-15)17(10-16)29-19(30)28-13-2-4-14(5-3-13)33-20-26-8-1-9-27-20/h1,6-10,13-15H,2-5,11-12H2,(H2,28,29,30)
InChIKeyMSMHSCBVGKGHHX-UHFFFAOYSA-N
XLogP5.42
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.49
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-naphthalen-1-yl-3-(4-pyrimidin-2-yloxycyclohexyl)urea
CID 90633505
1-(3,4-dichlorophenyl)-3-(4-pyrimidin-2-yloxycyclohexyl)urea
CID 90633471
1-cyclohexyl-3-[2-(oxetan-3-yloxy)-5-(trifluoromethyl)phenyl]urea;1H-pyrimidin-6-one
CID 145268924
1-(3-methylphenyl)-3-(4-pyrimidin-2-yloxycyclohexyl)urea
CID 90633469
1-(4-ethoxyphenyl)-3-(4-pyrimidin-2-yloxycyclohexyl)urea
CID 90633477
1-ethyl-3-(4-pyrimidin-2-yloxycyclohexyl)urea
CID 90633499
N-(4-pyrimidin-2-yloxycyclohexyl)cyclopentanecarboxamide
CID 90633226
1-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 90634468
1-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]-3-naphthalen-1-ylurea
CID 90634481
1-(2-phenylethyl)-3-(4-pyrimidin-2-yloxycyclohexyl)urea
CID 91626320
N-(4-pyrimidin-2-yloxycyclohexyl)naphthalene-2-carboxamide
CID 90633284
5-chloro-2-methoxy-N-(4-pyrimidin-2-yloxycyclohexyl)benzamide
CID 90633270

Frequently Asked Questions

What is the IUPAC name of 1-[2-(oxetan-3-yloxy)-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-(4-pyrimidin-2-yloxycyclohexyl)urea?
The IUPAC name of 1-[2-(oxetan-3-yloxy)-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-(4-pyrimidin-2-yloxycyclohexyl)urea (CID 126674644) is 1-[2-(oxetan-3-yloxy)-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-(4-pyrimidin-2-yloxycyclohexyl)urea.
What is the SMILES notation for 1-[2-(oxetan-3-yloxy)-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-(4-pyrimidin-2-yloxycyclohexyl)urea?
The canonical SMILES for 1-[2-(oxetan-3-yloxy)-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-(4-pyrimidin-2-yloxycyclohexyl)urea is O=C(Nc1cc(S(F)(F)(F)(F)F)ccc1OC1COC1)NC1CCC(Oc2ncccn2)CC1.
What is the InChIKey of 1-[2-(oxetan-3-yloxy)-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-(4-pyrimidin-2-yloxycyclohexyl)urea?
The InChIKey is MSMHSCBVGKGHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F5N4O4S/c21-34(22,23,24,25)16-6-7-18(32-15-11-31-12-15)17(10-16)29-19(30)28-13-2-4-14(5-3-13)33-20-26-8-1-9-27-20/h1,6-10,13-15H,2-5,11-12H2,(H2,28,29,30).
What are the key properties of 1-[2-(oxetan-3-yloxy)-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-(4-pyrimidin-2-yloxycyclohexyl)urea?
1-[2-(oxetan-3-yloxy)-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-(4-pyrimidin-2-yloxycyclohexyl)urea has a molecular weight of 510.49 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(oxetan-3-yloxy)-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-(4-pyrimidin-2-yloxycyclohexyl)urea is sourced from PubChem (CID 126674644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).