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

C19H18ClFN4O2S — CID 144966043

IUPACethyl (3R,6S)-6-amino-3-(4-chloro-2-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCCOC(=O)C1=C2C[C@H](N)CN2C(c2nccs2)=N[C@H]1c1ccc(Cl)cc1F
InChIInChI=1S/C19H18ClFN4O2S/c1-2-27-19(26)15-14-8-11(22)9-25(14)17(18-23-5-6-28-18)24-16(15)12-4-3-10(20)7-13(12)21/h3-7,11,16H,2,8-9,22H2,1H3/t11-,16-/m0/s1
InChIKeyXKNLFLNEVWDWLD-ZBEGNZNMSA-N
MW420.90 g/mol
LogP3.29
Rot. Bonds4

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

ethyl (3R,6S)-6-amino-3-(4-chloro-2-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (PubChem CID 144966043) has the molecular formula C19H18ClFN4O2S and a molecular weight of 420.90 g/mol. Its IUPAC name is ethyl (3R,6S)-6-amino-3-(4-chloro-2-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl (3R,6S)-6-amino-3-(4-chloro-2-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
PubChem CID144966043
Molecular FormulaC19H18ClFN4O2S
Molecular Weight420.90 g/mol
Exact Mass420.08
IUPAC Nameethyl (3R,6S)-6-amino-3-(4-chloro-2-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCCOC(=O)C1=C2C[C@H](N)CN2C(c2nccs2)=N[C@H]1c1ccc(Cl)cc1F
InChIInChI=1S/C19H18ClFN4O2S/c1-2-27-19(26)15-14-8-11(22)9-25(14)17(18-23-5-6-28-18)24-16(15)12-4-3-10(20)7-13(12)21/h3-7,11,16H,2,8-9,22H2,1H3/t11-,16-/m0/s1
InChIKeyXKNLFLNEVWDWLD-ZBEGNZNMSA-N
XLogP3.29
TPSA80.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (3R,6S)-6-amino-3-(4-chloro-2-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

methyl (6S)-6-amino-1-(1,3-thiazol-2-yl)-3-(2,3,4-trifluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756660
ethyl (3R,6S)-3-(2,4-difluorophenyl)-6-methyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;methylsulfonylmethane;molecular hydrogen
CID 144965937
[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-ethoxycarbonyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-6-carbonyl]azanium
CID 144965929
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 (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 (3R,6R)-3-(2-chloro-4-fluorophenyl)-6-(2H-tetrazol-5-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 130209163
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-chloro-4-fluorophenyl)-6-(2H-tetrazol-5-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126757021
ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(difluoromethylsulfonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756655
ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-[(2,2-difluoro-1-hydroxyethyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126757216
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)-3-(2-bromo-4-fluorophenyl)-6-[(methylsulfamoylamino)methyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 144966173

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,6S)-6-amino-3-(4-chloro-2-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The IUPAC name of ethyl (3R,6S)-6-amino-3-(4-chloro-2-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (CID 144966043) is ethyl (3R,6S)-6-amino-3-(4-chloro-2-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 (3R,6S)-6-amino-3-(4-chloro-2-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl (3R,6S)-6-amino-3-(4-chloro-2-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is CCOC(=O)C1=C2C[C@H](N)CN2C(c2nccs2)=N[C@H]1c1ccc(Cl)cc1F.
What is the InChIKey of ethyl (3R,6S)-6-amino-3-(4-chloro-2-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The InChIKey is XKNLFLNEVWDWLD-ZBEGNZNMSA-N. The full InChI is InChI=1S/C19H18ClFN4O2S/c1-2-27-19(26)15-14-8-11(22)9-25(14)17(18-23-5-6-28-18)24-16(15)12-4-3-10(20)7-13(12)21/h3-7,11,16H,2,8-9,22H2,1H3/t11-,16-/m0/s1.
What are the key properties of ethyl (3R,6S)-6-amino-3-(4-chloro-2-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
ethyl (3R,6S)-6-amino-3-(4-chloro-2-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate has a molecular weight of 420.90 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,6S)-6-amino-3-(4-chloro-2-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 144966043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).