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

C22H27F2N3O4S2 — CID 144965937

IUPACethyl (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
SMILESCCOC(=O)C1=C2C[C@H](C)CN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1F.CS(C)(=O)=O.[H][H]
InChIInChI=1S/C20H19F2N3O2S.C2H6O2S.H2/c1-3-27-20(26)16-15-8-11(2)10-25(15)18(19-23-6-7-28-19)24-17(16)13-5-4-12(21)9-14(13)22;1-5(2,3)4;/h4-7,9,11,17H,3,8,10H2,1-2H3;1-2H3;1H/t11-,17-;;/m0../s1
InChIKeyWKBDUECOEIIYAC-WLKKQQEZSA-N
MW499.61 g/mol
LogP3.99
Rot. Bonds4

About 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

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 (PubChem CID 144965937) has the molecular formula C22H27F2N3O4S2 and a molecular weight of 499.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID144965937
Molecular FormulaC22H27F2N3O4S2
Molecular Weight499.61 g/mol
Exact Mass499.14
IUPAC Nameethyl (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
SMILESCCOC(=O)C1=C2C[C@H](C)CN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1F.CS(C)(=O)=O.[H][H]
InChIInChI=1S/C20H19F2N3O2S.C2H6O2S.H2/c1-3-27-20(26)16-15-8-11(2)10-25(15)18(19-23-6-7-28-19)24-17(16)13-5-4-12(21)9-14(13)22;1-5(2,3)4;/h4-7,9,11,17H,3,8,10H2,1-2H3;1-2H3;1H/t11-,17-;;/m0../s1
InChIKeyWKBDUECOEIIYAC-WLKKQQEZSA-N
XLogP3.99
TPSA88.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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)-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
[(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 (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-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-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 (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-chloro-4-fluorophenyl)-6-[[(E)-2-fluoroethenyl]sulfonylamino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756278
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C2C[C@H](C)CN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1F.CS(C)(=O)=O.[H][H].
What is the InChIKey of 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?
The InChIKey is WKBDUECOEIIYAC-WLKKQQEZSA-N. The full InChI is InChI=1S/C20H19F2N3O2S.C2H6O2S.H2/c1-3-27-20(26)16-15-8-11(2)10-25(15)18(19-23-6-7-28-19)24-17(16)13-5-4-12(21)9-14(13)22;1-5(2,3)4;/h4-7,9,11,17H,3,8,10H2,1-2H3;1-2H3;1H/t11-,17-;;/m0../s1.
What are the key properties of 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?
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 has a molecular weight of 499.61 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144965937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).