1-cyclohexyl-3-[2-(oxetan-3-yloxy)-5-(trifluoromethyl)phenyl]urea;1H-pyrimidin-6-one

C21H25F3N4O4 — CID 145268924

IUPAC1-cyclohexyl-3-[2-(oxetan-3-yloxy)-5-(trifluoromethyl)phenyl]urea;1H-pyrimidin-6-one
SMILESO=C(Nc1cc(C(F)(F)F)ccc1OC1COC1)NC1CCCCC1.O=c1ccnc[nH]1
InChIInChI=1S/C17H21F3N2O3.C4H4N2O/c18-17(19,20)11-6-7-15(25-13-9-24-10-13)14(8-11)22-16(23)21-12-4-2-1-3-5-12;7-4-1-2-5-3-6-4/h6-8,12-13H,1-5,9-10H2,(H2,21,22,23);1-3H,(H,5,6,7)
InChIKeyMEZMREGIJDOIPO-UHFFFAOYSA-N
MW454.45 g/mol
LogP3.71
Rot. Bonds4

About 1-cyclohexyl-3-[2-(oxetan-3-yloxy)-5-(trifluoromethyl)phenyl]urea;1H-pyrimidin-6-one

1-cyclohexyl-3-[2-(oxetan-3-yloxy)-5-(trifluoromethyl)phenyl]urea;1H-pyrimidin-6-one (PubChem CID 145268924) has the molecular formula C21H25F3N4O4 and a molecular weight of 454.45 g/mol. Its IUPAC name is 1-cyclohexyl-3-[2-(oxetan-3-yloxy)-5-(trifluoromethyl)phenyl]urea;1H-pyrimidin-6-one.

Molecular Properties

Compound Name1-cyclohexyl-3-[2-(oxetan-3-yloxy)-5-(trifluoromethyl)phenyl]urea;1H-pyrimidin-6-one
PubChem CID145268924
Molecular FormulaC21H25F3N4O4
Molecular Weight454.45 g/mol
Exact Mass454.18
IUPAC Name1-cyclohexyl-3-[2-(oxetan-3-yloxy)-5-(trifluoromethyl)phenyl]urea;1H-pyrimidin-6-one
SMILESO=C(Nc1cc(C(F)(F)F)ccc1OC1COC1)NC1CCCCC1.O=c1ccnc[nH]1
InChIInChI=1S/C17H21F3N2O3.C4H4N2O/c18-17(19,20)11-6-7-15(25-13-9-24-10-13)14(8-11)22-16(23)21-12-4-2-1-3-5-12;7-4-1-2-5-3-6-4/h6-8,12-13H,1-5,9-10H2,(H2,21,22,23);1-3H,(H,5,6,7)
InChIKeyMEZMREGIJDOIPO-UHFFFAOYSA-N
XLogP3.71
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[2-(cyclohexylcarbamoylamino)-4-(trifluoromethyl)phenoxy]piperidine-1-carboxylate
CID 126674622
1-[2-(oxetan-3-yloxy)-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-(4-pyrimidin-2-yloxycyclohexyl)urea
CID 126674644
1-cyclohexyl-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea;3-(methoxymethyl)pyridine
CID 145268916
1-cyclohexyl-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea;1H-pyrimidin-2-one
CID 145268895
1-[2-(azetidin-3-yloxy)-5-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)pyrimidin-4-yl]oxycyclohexyl]urea
CID 126674662
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-piperidin-3-ylurea
CID 165430468
N-[2-methoxy-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137147363
N-[2-(cyclohexylamino)-5-(trifluoromethyl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 8009827
N-[3-(cyclohexylcarbamoylamino)-4-methoxyphenyl]acetamide
CID 4120812
1-(1-methyl-6-oxopiperidin-3-yl)-3-[2-propoxy-5-(trifluoromethyl)phenyl]urea
CID 166211547
1-cycloheptyl-3-(2,5-dimethoxyphenyl)urea
CID 6470715
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[(3R)-pyrrolidin-3-yl]urea
CID 74233216

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[2-(oxetan-3-yloxy)-5-(trifluoromethyl)phenyl]urea;1H-pyrimidin-6-one?
The IUPAC name of 1-cyclohexyl-3-[2-(oxetan-3-yloxy)-5-(trifluoromethyl)phenyl]urea;1H-pyrimidin-6-one (CID 145268924) is 1-cyclohexyl-3-[2-(oxetan-3-yloxy)-5-(trifluoromethyl)phenyl]urea;1H-pyrimidin-6-one.
What is the SMILES notation for 1-cyclohexyl-3-[2-(oxetan-3-yloxy)-5-(trifluoromethyl)phenyl]urea;1H-pyrimidin-6-one?
The canonical SMILES for 1-cyclohexyl-3-[2-(oxetan-3-yloxy)-5-(trifluoromethyl)phenyl]urea;1H-pyrimidin-6-one is O=C(Nc1cc(C(F)(F)F)ccc1OC1COC1)NC1CCCCC1.O=c1ccnc[nH]1.
What is the InChIKey of 1-cyclohexyl-3-[2-(oxetan-3-yloxy)-5-(trifluoromethyl)phenyl]urea;1H-pyrimidin-6-one?
The InChIKey is MEZMREGIJDOIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O3.C4H4N2O/c18-17(19,20)11-6-7-15(25-13-9-24-10-13)14(8-11)22-16(23)21-12-4-2-1-3-5-12;7-4-1-2-5-3-6-4/h6-8,12-13H,1-5,9-10H2,(H2,21,22,23);1-3H,(H,5,6,7).
What are the key properties of 1-cyclohexyl-3-[2-(oxetan-3-yloxy)-5-(trifluoromethyl)phenyl]urea;1H-pyrimidin-6-one?
1-cyclohexyl-3-[2-(oxetan-3-yloxy)-5-(trifluoromethyl)phenyl]urea;1H-pyrimidin-6-one has a molecular weight of 454.45 g/mol, XLogP of 3.71, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[2-(oxetan-3-yloxy)-5-(trifluoromethyl)phenyl]urea;1H-pyrimidin-6-one is sourced from PubChem (CID 145268924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).