9-O-ethyl 4-O-methyl (4R,8R)-8-(2-bromo-4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-4,9-dicarboxylate

C29H28BrFN4O5S — CID 130209044

IUPAC9-O-ethyl 4-O-methyl (4R,8R)-8-(2-bromo-4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-4,9-dicarboxylate
SMILESCCOC(=O)C1=C2CN(Cc3ccc(OC)cc3)C[C@H](C(=O)OC)N2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Br
InChIInChI=1S/C29H28BrFN4O5S/c1-4-40-29(37)24-22-15-34(14-17-5-8-19(38-2)9-6-17)16-23(28(36)39-3)35(22)26(27-32-11-12-41-27)33-25(24)20-10-7-18(31)13-21(20)30/h5-13,23,25H,4,14-16H2,1-3H3/t23-,25+/m1/s1
InChIKeyXPFZDSHEMYCHEZ-NOZRDPDXSA-N
MW643.54 g/mol
LogP4.73
Rot. Bonds8

About 9-O-ethyl 4-O-methyl (4R,8R)-8-(2-bromo-4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-4,9-dicarboxylate

9-O-ethyl 4-O-methyl (4R,8R)-8-(2-bromo-4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-4,9-dicarboxylate (PubChem CID 130209044) has the molecular formula C29H28BrFN4O5S and a molecular weight of 643.54 g/mol. Its IUPAC name is 9-O-ethyl 4-O-methyl (4R,8R)-8-(2-bromo-4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-4,9-dicarboxylate.

Molecular Properties

Compound Name9-O-ethyl 4-O-methyl (4R,8R)-8-(2-bromo-4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-4,9-dicarboxylate
PubChem CID130209044
Molecular FormulaC29H28BrFN4O5S
Molecular Weight643.54 g/mol
Exact Mass642.09
IUPAC Name9-O-ethyl 4-O-methyl (4R,8R)-8-(2-bromo-4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-4,9-dicarboxylate
SMILESCCOC(=O)C1=C2CN(Cc3ccc(OC)cc3)C[C@H](C(=O)OC)N2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Br
InChIInChI=1S/C29H28BrFN4O5S/c1-4-40-29(37)24-22-15-34(14-17-5-8-19(38-2)9-6-17)16-23(28(36)39-3)35(22)26(27-32-11-12-41-27)33-25(24)20-10-7-18(31)13-21(20)30/h5-13,23,25H,4,14-16H2,1-3H3/t23-,25+/m1/s1
InChIKeyXPFZDSHEMYCHEZ-NOZRDPDXSA-N
XLogP4.73
TPSA93.56 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.54
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

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Related Compounds

dipotassium;acetonitrile;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(4-methoxyphenyl)methylamino]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;bis(9-O-ethyl 4-O-methyl (4S,8R)-8-(2-bromo-4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-4,9-dicarboxylate);hydride;(4-methoxyphenyl)methanamine;methyl 2,3-dibromopropanoate;oxido formate
CID 158986632
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 (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 (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-(oxetan-3-yl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate
CID 126756646
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 (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 (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 (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-(methylsulfamoylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756484
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

Frequently Asked Questions

What is the IUPAC name of 9-O-ethyl 4-O-methyl (4R,8R)-8-(2-bromo-4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-4,9-dicarboxylate?
The IUPAC name of 9-O-ethyl 4-O-methyl (4R,8R)-8-(2-bromo-4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-4,9-dicarboxylate (CID 130209044) is 9-O-ethyl 4-O-methyl (4R,8R)-8-(2-bromo-4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-4,9-dicarboxylate.
What is the SMILES notation for 9-O-ethyl 4-O-methyl (4R,8R)-8-(2-bromo-4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-4,9-dicarboxylate?
The canonical SMILES for 9-O-ethyl 4-O-methyl (4R,8R)-8-(2-bromo-4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-4,9-dicarboxylate is CCOC(=O)C1=C2CN(Cc3ccc(OC)cc3)C[C@H](C(=O)OC)N2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.
What is the InChIKey of 9-O-ethyl 4-O-methyl (4R,8R)-8-(2-bromo-4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-4,9-dicarboxylate?
The InChIKey is XPFZDSHEMYCHEZ-NOZRDPDXSA-N. The full InChI is InChI=1S/C29H28BrFN4O5S/c1-4-40-29(37)24-22-15-34(14-17-5-8-19(38-2)9-6-17)16-23(28(36)39-3)35(22)26(27-32-11-12-41-27)33-25(24)20-10-7-18(31)13-21(20)30/h5-13,23,25H,4,14-16H2,1-3H3/t23-,25+/m1/s1.
What are the key properties of 9-O-ethyl 4-O-methyl (4R,8R)-8-(2-bromo-4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-4,9-dicarboxylate?
9-O-ethyl 4-O-methyl (4R,8R)-8-(2-bromo-4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-4,9-dicarboxylate has a molecular weight of 643.54 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-O-ethyl 4-O-methyl (4R,8R)-8-(2-bromo-4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-4,9-dicarboxylate is sourced from PubChem (CID 130209044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).