(4R)-4-ethyl-4-methyl-2-[2-[4-methyl-3-(trifluoromethoxy)phenoxy]pyrimidin-5-yl]-7-oxa-2,5-diazabicyclo[4.1.0]heptan-3-one

C19H19F3N4O4 — CID 162546566

IUPAC(4R)-4-ethyl-4-methyl-2-[2-[4-methyl-3-(trifluoromethoxy)phenoxy]pyrimidin-5-yl]-7-oxa-2,5-diazabicyclo[4.1.0]heptan-3-one
SMILESCC[C@@]1(C)NC2OC2N(c2cnc(Oc3ccc(C)c(OC(F)(F)F)c3)nc2)C1=O
InChIInChI=1S/C19H19F3N4O4/c1-4-18(3)16(27)26(15-14(25-18)29-15)11-8-23-17(24-9-11)28-12-6-5-10(2)13(7-12)30-19(20,21)22/h5-9,14-15,25H,4H2,1-3H3/t14?,15?,18-/m1/s1
InChIKeyOHUASOJDCIMTSC-JTTJXQCZSA-N
MW424.38 g/mol
LogP3.26
Rot. Bonds5

About (4R)-4-ethyl-4-methyl-2-[2-[4-methyl-3-(trifluoromethoxy)phenoxy]pyrimidin-5-yl]-7-oxa-2,5-diazabicyclo[4.1.0]heptan-3-one

(4R)-4-ethyl-4-methyl-2-[2-[4-methyl-3-(trifluoromethoxy)phenoxy]pyrimidin-5-yl]-7-oxa-2,5-diazabicyclo[4.1.0]heptan-3-one (PubChem CID 162546566) has the molecular formula C19H19F3N4O4 and a molecular weight of 424.38 g/mol. Its IUPAC name is (4R)-4-ethyl-4-methyl-2-[2-[4-methyl-3-(trifluoromethoxy)phenoxy]pyrimidin-5-yl]-7-oxa-2,5-diazabicyclo[4.1.0]heptan-3-one.

Molecular Properties

Compound Name(4R)-4-ethyl-4-methyl-2-[2-[4-methyl-3-(trifluoromethoxy)phenoxy]pyrimidin-5-yl]-7-oxa-2,5-diazabicyclo[4.1.0]heptan-3-one
PubChem CID162546566
Molecular FormulaC19H19F3N4O4
Molecular Weight424.38 g/mol
Exact Mass424.14
IUPAC Name(4R)-4-ethyl-4-methyl-2-[2-[4-methyl-3-(trifluoromethoxy)phenoxy]pyrimidin-5-yl]-7-oxa-2,5-diazabicyclo[4.1.0]heptan-3-one
SMILESCC[C@@]1(C)NC2OC2N(c2cnc(Oc3ccc(C)c(OC(F)(F)F)c3)nc2)C1=O
InChIInChI=1S/C19H19F3N4O4/c1-4-18(3)16(27)26(15-14(25-18)29-15)11-8-23-17(24-9-11)28-12-6-5-10(2)13(7-12)30-19(20,21)22/h5-9,14-15,25H,4H2,1-3H3/t14?,15?,18-/m1/s1
InChIKeyOHUASOJDCIMTSC-JTTJXQCZSA-N
XLogP3.26
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

5,5-dimethyl-3-[4-[4-methyl-3-(trifluoromethoxy)phenoxy]phenyl]imidazolidine-2,4-dione
CID 146563952
2-(3-ethoxy-4-methylphenoxy)-5-nitropyrimidine
CID 67236723
(5R)-3-[2-[(3-tert-butyl-1,3-dihydro-2-benzofuran-5-yl)oxy]pyrimidin-5-yl]-5-ethyl-5-methylimidazolidine-2,4-dione
CID 71089584
tert-butyl N-[(2R)-1-[[2-[4-methyl-3-(trifluoromethoxy)phenoxy]pyrimidin-5-yl]amino]-1-oxobutan-2-yl]carbamate
CID 70975813
4-[[5-[(4S)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-pyridinyl]oxy]-2-(trifluoromethoxy)benzonitrile
CID 162546565
(5R)-5-ethyl-3-[2-[(3-ethyl-1,3-dihydro-2-benzofuran-5-yl)oxy]pyrimidin-5-yl]-5-methylimidazolidine-2,4-dione
CID 71112997
(5R)-5-ethyl-5-methyl-3-[5-methyl-6-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]-3-pyridinyl]imidazolidine-2,4-dione
CID 71090336
(3S)-3-ethyl-3-methyl-1-[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-yl]pyrrolidine-2,5-dione
CID 160672706
4-iodo-2-[4-methyl-3-(trifluoromethoxy)phenoxy]pyridine
CID 146264485
(5R)-5-ethyl-3-[6-(3-methoxy-4-methylphenoxy)-2-pyridinyl]-5-methylimidazolidine-2,4-dione
CID 146264452
2-amino-N-[2-(3-ethoxy-4-methylphenoxy)pyrimidin-5-yl]propanamide
CID 77479086
(5R)-5-ethyl-5-methyl-3-[2-(7-methylspiro[1H-2-benzofuran-3,1'-cyclobutane]-4-yl)oxypyrimidin-5-yl]imidazolidine-2,4-dione
CID 67959980

Frequently Asked Questions

What is the IUPAC name of (4R)-4-ethyl-4-methyl-2-[2-[4-methyl-3-(trifluoromethoxy)phenoxy]pyrimidin-5-yl]-7-oxa-2,5-diazabicyclo[4.1.0]heptan-3-one?
The IUPAC name of (4R)-4-ethyl-4-methyl-2-[2-[4-methyl-3-(trifluoromethoxy)phenoxy]pyrimidin-5-yl]-7-oxa-2,5-diazabicyclo[4.1.0]heptan-3-one (CID 162546566) is (4R)-4-ethyl-4-methyl-2-[2-[4-methyl-3-(trifluoromethoxy)phenoxy]pyrimidin-5-yl]-7-oxa-2,5-diazabicyclo[4.1.0]heptan-3-one.
What is the SMILES notation for (4R)-4-ethyl-4-methyl-2-[2-[4-methyl-3-(trifluoromethoxy)phenoxy]pyrimidin-5-yl]-7-oxa-2,5-diazabicyclo[4.1.0]heptan-3-one?
The canonical SMILES for (4R)-4-ethyl-4-methyl-2-[2-[4-methyl-3-(trifluoromethoxy)phenoxy]pyrimidin-5-yl]-7-oxa-2,5-diazabicyclo[4.1.0]heptan-3-one is CC[C@@]1(C)NC2OC2N(c2cnc(Oc3ccc(C)c(OC(F)(F)F)c3)nc2)C1=O.
What is the InChIKey of (4R)-4-ethyl-4-methyl-2-[2-[4-methyl-3-(trifluoromethoxy)phenoxy]pyrimidin-5-yl]-7-oxa-2,5-diazabicyclo[4.1.0]heptan-3-one?
The InChIKey is OHUASOJDCIMTSC-JTTJXQCZSA-N. The full InChI is InChI=1S/C19H19F3N4O4/c1-4-18(3)16(27)26(15-14(25-18)29-15)11-8-23-17(24-9-11)28-12-6-5-10(2)13(7-12)30-19(20,21)22/h5-9,14-15,25H,4H2,1-3H3/t14?,15?,18-/m1/s1.
What are the key properties of (4R)-4-ethyl-4-methyl-2-[2-[4-methyl-3-(trifluoromethoxy)phenoxy]pyrimidin-5-yl]-7-oxa-2,5-diazabicyclo[4.1.0]heptan-3-one?
(4R)-4-ethyl-4-methyl-2-[2-[4-methyl-3-(trifluoromethoxy)phenoxy]pyrimidin-5-yl]-7-oxa-2,5-diazabicyclo[4.1.0]heptan-3-one has a molecular weight of 424.38 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-ethyl-4-methyl-2-[2-[4-methyl-3-(trifluoromethoxy)phenoxy]pyrimidin-5-yl]-7-oxa-2,5-diazabicyclo[4.1.0]heptan-3-one is sourced from PubChem (CID 162546566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).