ethyl (3S)-3-(2-bromo-4-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

C19H17BrFN3O2S — CID 126756842

IUPACethyl (3S)-3-(2-bromo-4-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCCOC(=O)C1=C2CCCN2C(c2nccs2)=N[C@@H]1c1ccc(F)cc1Br
InChIInChI=1S/C19H17BrFN3O2S/c1-2-26-19(25)15-14-4-3-8-24(14)17(18-22-7-9-27-18)23-16(15)12-6-5-11(21)10-13(12)20/h5-7,9-10,16H,2-4,8H2,1H3/t16-/m1/s1
InChIKeyBHGVATWRKYFUDH-MRXNPFEDSA-N
MW450.33 g/mol
LogP4.46
Rot. Bonds4

About ethyl (3S)-3-(2-bromo-4-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

ethyl (3S)-3-(2-bromo-4-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (PubChem CID 126756842) has the molecular formula C19H17BrFN3O2S and a molecular weight of 450.33 g/mol. Its IUPAC name is ethyl (3S)-3-(2-bromo-4-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-(2-bromo-4-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
PubChem CID126756842
Molecular FormulaC19H17BrFN3O2S
Molecular Weight450.33 g/mol
Exact Mass449.02
IUPAC Nameethyl (3S)-3-(2-bromo-4-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCCOC(=O)C1=C2CCCN2C(c2nccs2)=N[C@@H]1c1ccc(F)cc1Br
InChIInChI=1S/C19H17BrFN3O2S/c1-2-26-19(25)15-14-4-3-8-24(14)17(18-22-7-9-27-18)23-16(15)12-6-5-11(21)10-13(12)20/h5-7,9-10,16H,2-4,8H2,1H3/t16-/m1/s1
InChIKeyBHGVATWRKYFUDH-MRXNPFEDSA-N
XLogP4.46
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.33
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (3S)-3-(2-bromo-4-fluorophenyl)-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

CID 163848093
CID 163848093
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 (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-(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 (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 (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 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
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 ethyl (3S)-3-(2-bromo-4-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The IUPAC name of 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) is ethyl (3S)-3-(2-bromo-4-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl (3S)-3-(2-bromo-4-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl (3S)-3-(2-bromo-4-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is CCOC(=O)C1=C2CCCN2C(c2nccs2)=N[C@@H]1c1ccc(F)cc1Br.
What is the InChIKey of ethyl (3S)-3-(2-bromo-4-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The InChIKey is BHGVATWRKYFUDH-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H17BrFN3O2S/c1-2-26-19(25)15-14-4-3-8-24(14)17(18-22-7-9-27-18)23-16(15)12-6-5-11(21)10-13(12)20/h5-7,9-10,16H,2-4,8H2,1H3/t16-/m1/s1.
What are the key properties of ethyl (3S)-3-(2-bromo-4-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
ethyl (3S)-3-(2-bromo-4-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate has a molecular weight of 450.33 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(2-bromo-4-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 126756842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).