ethyl (8R)-8-(2-bromo-4-fluorophenyl)-2-(oxetan-3-yl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate

C22H22BrFN4O3S — CID 126756646

IUPACethyl (8R)-8-(2-bromo-4-fluorophenyl)-2-(oxetan-3-yl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate
SMILESCCOC(=O)C1=C2CN(C3COC3)CCN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Br
InChIInChI=1S/C22H22BrFN4O3S/c1-2-31-22(29)18-17-10-27(14-11-30-12-14)6-7-28(17)20(21-25-5-8-32-21)26-19(18)15-4-3-13(24)9-16(15)23/h3-5,8-9,14,19H,2,6-7,10-12H2,1H3/t19-/m0/s1
InChIKeyMMOQIXHWIHYJNB-IBGZPJMESA-N
MW521.41 g/mol
LogP3.38
Rot. Bonds5

About ethyl (8R)-8-(2-bromo-4-fluorophenyl)-2-(oxetan-3-yl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate

ethyl (8R)-8-(2-bromo-4-fluorophenyl)-2-(oxetan-3-yl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate (PubChem CID 126756646) has the molecular formula C22H22BrFN4O3S and a molecular weight of 521.41 g/mol. Its IUPAC name is ethyl (8R)-8-(2-bromo-4-fluorophenyl)-2-(oxetan-3-yl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate.

Molecular Properties

Compound Nameethyl (8R)-8-(2-bromo-4-fluorophenyl)-2-(oxetan-3-yl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate
PubChem CID126756646
Molecular FormulaC22H22BrFN4O3S
Molecular Weight521.41 g/mol
Exact Mass520.06
IUPAC Nameethyl (8R)-8-(2-bromo-4-fluorophenyl)-2-(oxetan-3-yl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate
SMILESCCOC(=O)C1=C2CN(C3COC3)CCN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Br
InChIInChI=1S/C22H22BrFN4O3S/c1-2-31-22(29)18-17-10-27(14-11-30-12-14)6-7-28(17)20(21-25-5-8-32-21)26-19(18)15-4-3-13(24)9-16(15)23/h3-5,8-9,14,19H,2,6-7,10-12H2,1H3/t19-/m0/s1
InChIKeyMMOQIXHWIHYJNB-IBGZPJMESA-N
XLogP3.38
TPSA67.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.41
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (8R)-8-(2-bromo-4-fluorophenyl)-2-(oxetan-3-yl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate with MolForge

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Related Compounds

ethyl (8R)-8-(2-bromo-4-fluorophenyl)-2-(2-hydroxy-2-methoxyethyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate
CID 135159686
ethyl (3S)-3-(2-bromo-4-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756842
ethyl (8R)-8-(2-bromo-4-fluorophenyl)-2-(2-methylpropanoyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate
CID 126756846
ethyl (8R)-8-(2-bromo-4-fluorophenyl)-2-(cyclopropanecarbonyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate
CID 126756873
ethyl (6R)-3-(2-bromo-4-fluorophenyl)-6-methyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126757183
ethyl (3R,6S)-3-(2-bromo-4-fluorophenyl)-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756623
ethyl (3R,6R)-3-(2-bromo-4-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756811
ethyl (3R,6S)-3-(2-bromo-4-fluorophenyl)-6-(methanesulfonamido)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126757068
ethyl (3R,6R)-3-(2-bromo-4-fluorophenyl)-6-(propan-2-yloxycarbonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126757045
ethyl 3-(2-bromo-4-fluorophenyl)-6-(methylsulfonyloxymethyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756714
ethyl (3R,6S)-3-(2-bromo-4-fluorophenyl)-6-(methylsulfamoylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756484
CID 163848093
CID 163848093

Frequently Asked Questions

What is the IUPAC name of ethyl (8R)-8-(2-bromo-4-fluorophenyl)-2-(oxetan-3-yl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate?
The IUPAC name of ethyl (8R)-8-(2-bromo-4-fluorophenyl)-2-(oxetan-3-yl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate (CID 126756646) is ethyl (8R)-8-(2-bromo-4-fluorophenyl)-2-(oxetan-3-yl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate.
What is the SMILES notation for ethyl (8R)-8-(2-bromo-4-fluorophenyl)-2-(oxetan-3-yl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate?
The canonical SMILES for ethyl (8R)-8-(2-bromo-4-fluorophenyl)-2-(oxetan-3-yl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate is CCOC(=O)C1=C2CN(C3COC3)CCN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.
What is the InChIKey of ethyl (8R)-8-(2-bromo-4-fluorophenyl)-2-(oxetan-3-yl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate?
The InChIKey is MMOQIXHWIHYJNB-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22BrFN4O3S/c1-2-31-22(29)18-17-10-27(14-11-30-12-14)6-7-28(17)20(21-25-5-8-32-21)26-19(18)15-4-3-13(24)9-16(15)23/h3-5,8-9,14,19H,2,6-7,10-12H2,1H3/t19-/m0/s1.
What are the key properties of ethyl (8R)-8-(2-bromo-4-fluorophenyl)-2-(oxetan-3-yl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate?
ethyl (8R)-8-(2-bromo-4-fluorophenyl)-2-(oxetan-3-yl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate has a molecular weight of 521.41 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (8R)-8-(2-bromo-4-fluorophenyl)-2-(oxetan-3-yl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate is sourced from PubChem (CID 126756646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).