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

C24H26BrFN4O4S — CID 126756811

IUPACethyl (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
SMILESCCOC(=O)C1=C2C[C@@H](NC(=O)OC(C)(C)C)CN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Br
InChIInChI=1S/C24H26BrFN4O4S/c1-5-33-22(31)18-17-11-14(28-23(32)34-24(2,3)4)12-30(17)20(21-27-8-9-35-21)29-19(18)15-7-6-13(26)10-16(15)25/h6-10,14,19H,5,11-12H2,1-4H3,(H,28,32)/t14-,19+/m1/s1
InChIKeyNJXVTBDMOGYBPP-KUHUBIRLSA-N
MW565.47 g/mol
LogP4.96
Rot. Bonds5

About 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

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 (PubChem CID 126756811) has the molecular formula C24H26BrFN4O4S and a molecular weight of 565.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID126756811
Molecular FormulaC24H26BrFN4O4S
Molecular Weight565.47 g/mol
Exact Mass564.08
IUPAC Nameethyl (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
SMILESCCOC(=O)C1=C2C[C@@H](NC(=O)OC(C)(C)C)CN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Br
InChIInChI=1S/C24H26BrFN4O4S/c1-5-33-22(31)18-17-11-14(28-23(32)34-24(2,3)4)12-30(17)20(21-27-8-9-35-21)29-19(18)15-7-6-13(26)10-16(15)25/h6-10,14,19H,5,11-12H2,1-4H3,(H,28,32)/t14-,19+/m1/s1
InChIKeyNJXVTBDMOGYBPP-KUHUBIRLSA-N
XLogP4.96
TPSA93.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.47
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-(propan-2-yloxycarbonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126757045
ethyl (3R,6R)-3-(2-bromo-4-fluorophenyl)-6-(dimethylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3R)-3-(2-bromo-4-fluorophenyl)-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3R,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;ethyl (3R,6S)-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 159209569
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 (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-(methylsulfamoylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756484
ethyl (6S)-3-(2-chloro-4-fluorophenyl)-6-[(2,2-difluoroacetyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 130209096
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 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,6R)-3-(2-bromo-4-fluorophenyl)-6-[(cyclopropylsulfonylamino)methyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3R,6S)-3-(2-bromo-4-fluorophenyl)-6-[(cyclopropylsulfonylamino)methyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 157123743
methyl (6R)-3-(2-bromo-4-fluorophenyl)-6-carbamoyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756600
ethyl (3R)-3-(2-bromo-4-fluorophenyl)-6-[(E)-cyclopropylsulfonyliminomethyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756637

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C2C[C@@H](NC(=O)OC(C)(C)C)CN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.
What is the InChIKey of 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?
The InChIKey is NJXVTBDMOGYBPP-KUHUBIRLSA-N. The full InChI is InChI=1S/C24H26BrFN4O4S/c1-5-33-22(31)18-17-11-14(28-23(32)34-24(2,3)4)12-30(17)20(21-27-8-9-35-21)29-19(18)15-7-6-13(26)10-16(15)25/h6-10,14,19H,5,11-12H2,1-4H3,(H,28,32)/t14-,19+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 565.47 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126756811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).