ethyl 4-amino-2-[(2S,6R)-2-[1-(difluoromethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl]-6-[3-(trifluoromethyl)-1-bicyclo[1.1.0]butanyl]pyrimidine-5-carboxylate

C21H23F5N6O3 — CID 177137258

IUPACethyl 4-amino-2-[(2S,6R)-2-[1-(difluoromethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl]-6-[3-(trifluoromethyl)-1-bicyclo[1.1.0]butanyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(N)nc(N2C[C@@H](C)O[C@@H](c3cnn(C(F)F)c3)C2)nc1C12CC1(C(F)(F)F)C2
InChIInChI=1S/C21H23F5N6O3/c1-3-34-16(33)13-14(19-8-20(19,9-19)21(24,25)26)29-18(30-15(13)27)31-5-10(2)35-12(7-31)11-4-28-32(6-11)17(22)23/h4,6,10,12,17H,3,5,7-9H2,1-2H3,(H2,27,29,30)/t10-,12-,19?,20?/m1/s1
InChIKeyCLLFFSMXLIKYGZ-XUJWQAGHSA-N
MW502.44 g/mol
LogP3.39
Rot. Bonds6

About ethyl 4-amino-2-[(2S,6R)-2-[1-(difluoromethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl]-6-[3-(trifluoromethyl)-1-bicyclo[1.1.0]butanyl]pyrimidine-5-carboxylate

ethyl 4-amino-2-[(2S,6R)-2-[1-(difluoromethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl]-6-[3-(trifluoromethyl)-1-bicyclo[1.1.0]butanyl]pyrimidine-5-carboxylate (PubChem CID 177137258) has the molecular formula C21H23F5N6O3 and a molecular weight of 502.44 g/mol. Its IUPAC name is ethyl 4-amino-2-[(2S,6R)-2-[1-(difluoromethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl]-6-[3-(trifluoromethyl)-1-bicyclo[1.1.0]butanyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[(2S,6R)-2-[1-(difluoromethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl]-6-[3-(trifluoromethyl)-1-bicyclo[1.1.0]butanyl]pyrimidine-5-carboxylate
PubChem CID177137258
Molecular FormulaC21H23F5N6O3
Molecular Weight502.44 g/mol
Exact Mass502.18
IUPAC Nameethyl 4-amino-2-[(2S,6R)-2-[1-(difluoromethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl]-6-[3-(trifluoromethyl)-1-bicyclo[1.1.0]butanyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(N)nc(N2C[C@@H](C)O[C@@H](c3cnn(C(F)F)c3)C2)nc1C12CC1(C(F)(F)F)C2
InChIInChI=1S/C21H23F5N6O3/c1-3-34-16(33)13-14(19-8-20(19,9-19)21(24,25)26)29-18(30-15(13)27)31-5-10(2)35-12(7-31)11-4-28-32(6-11)17(22)23/h4,6,10,12,17H,3,5,7-9H2,1-2H3,(H2,27,29,30)/t10-,12-,19?,20?/m1/s1
InChIKeyCLLFFSMXLIKYGZ-XUJWQAGHSA-N
XLogP3.39
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.44
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-amino-2-[(2S,6R)-2-[1-(difluoromethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl]-6-[3-(trifluoromethyl)-1-bicyclo[1.1.0]butanyl]pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 2-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-6-(2,4,5-trifluorophenyl)pyrimidine-4-carboxylate
CID 168887347
ethyl (5R)-2-[1-(difluoromethyl)pyrazol-4-yl]-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate
CID 169034057
1-O-tert-butyl 4-O-ethyl 3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1,4-dicarboxylate
CID 146402146
[4-(4-amino-6-ethoxy-1,3,5-triazin-2-yl)-6-methylmorpholin-2-yl]methanol
CID 102939089
(2S,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methyl-4-[2-methyl-5-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrido[3,4-b]pyrazin-7-yl]morpholine
CID 166561577
ethyl 3-amino-4-cyano-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]thiophene-2-carboxylate
CID 103507667
ethyl 2-amino-5-(2,6-dimethylmorpholin-4-yl)benzoate
CID 61312863
(2S,6R)-2-cyclopropyl-6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridin-2-yl]morpholine
CID 166121777
(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridin-2-yl]-6-methylmorpholine
CID 166121638
5-[4-[6,7-dimethyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pteridin-2-yl]-6-methylmorpholin-2-yl]-1-methylpyridin-2-one
CID 177138003
2,4-dimethyl-6-(1-methylpyrazol-4-yl)morpholine
CID 177322360
methyl 2-[2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-4-(2,4-difluorophenyl)-7-methylpyrido[2,3-d]pyrimidine-6-carboxylate
CID 177137133

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[(2S,6R)-2-[1-(difluoromethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl]-6-[3-(trifluoromethyl)-1-bicyclo[1.1.0]butanyl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[(2S,6R)-2-[1-(difluoromethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl]-6-[3-(trifluoromethyl)-1-bicyclo[1.1.0]butanyl]pyrimidine-5-carboxylate (CID 177137258) is ethyl 4-amino-2-[(2S,6R)-2-[1-(difluoromethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl]-6-[3-(trifluoromethyl)-1-bicyclo[1.1.0]butanyl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[(2S,6R)-2-[1-(difluoromethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl]-6-[3-(trifluoromethyl)-1-bicyclo[1.1.0]butanyl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[(2S,6R)-2-[1-(difluoromethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl]-6-[3-(trifluoromethyl)-1-bicyclo[1.1.0]butanyl]pyrimidine-5-carboxylate is CCOC(=O)c1c(N)nc(N2C[C@@H](C)O[C@@H](c3cnn(C(F)F)c3)C2)nc1C12CC1(C(F)(F)F)C2.
What is the InChIKey of ethyl 4-amino-2-[(2S,6R)-2-[1-(difluoromethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl]-6-[3-(trifluoromethyl)-1-bicyclo[1.1.0]butanyl]pyrimidine-5-carboxylate?
The InChIKey is CLLFFSMXLIKYGZ-XUJWQAGHSA-N. The full InChI is InChI=1S/C21H23F5N6O3/c1-3-34-16(33)13-14(19-8-20(19,9-19)21(24,25)26)29-18(30-15(13)27)31-5-10(2)35-12(7-31)11-4-28-32(6-11)17(22)23/h4,6,10,12,17H,3,5,7-9H2,1-2H3,(H2,27,29,30)/t10-,12-,19?,20?/m1/s1.
What are the key properties of ethyl 4-amino-2-[(2S,6R)-2-[1-(difluoromethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl]-6-[3-(trifluoromethyl)-1-bicyclo[1.1.0]butanyl]pyrimidine-5-carboxylate?
ethyl 4-amino-2-[(2S,6R)-2-[1-(difluoromethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl]-6-[3-(trifluoromethyl)-1-bicyclo[1.1.0]butanyl]pyrimidine-5-carboxylate has a molecular weight of 502.44 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[(2S,6R)-2-[1-(difluoromethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl]-6-[3-(trifluoromethyl)-1-bicyclo[1.1.0]butanyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 177137258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).