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

C21H22ClFN4O4S2 — CID 126756912

IUPACmethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-[ethyl(methylsulfonyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCCN([C@H]1CC2=C(C(=O)OC)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1)S(C)(=O)=O
InChIInChI=1S/C21H22ClFN4O4S2/c1-4-27(33(3,29)30)13-10-16-17(21(28)31-2)18(14-6-5-12(23)9-15(14)22)25-19(26(16)11-13)20-24-7-8-32-20/h5-9,13,18H,4,10-11H2,1-3H3/t13-,18-/m0/s1
InChIKeyCROAUDFFIYDVBL-UGSOOPFHSA-N
MW513.02 g/mol
LogP3.22
Rot. Bonds6

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

methyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-[ethyl(methylsulfonyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (PubChem CID 126756912) has the molecular formula C21H22ClFN4O4S2 and a molecular weight of 513.02 g/mol. Its IUPAC name is methyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-[ethyl(methylsulfonyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-[ethyl(methylsulfonyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
PubChem CID126756912
Molecular FormulaC21H22ClFN4O4S2
Molecular Weight513.02 g/mol
Exact Mass512.08
IUPAC Namemethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-[ethyl(methylsulfonyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCCN([C@H]1CC2=C(C(=O)OC)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1)S(C)(=O)=O
InChIInChI=1S/C21H22ClFN4O4S2/c1-4-27(33(3,29)30)13-10-16-17(21(28)31-2)18(14-6-5-12(23)9-15(14)22)25-19(26(16)11-13)20-24-7-8-32-20/h5-9,13,18H,4,10-11H2,1-3H3/t13-,18-/m0/s1
InChIKeyCROAUDFFIYDVBL-UGSOOPFHSA-N
XLogP3.22
TPSA92.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.02
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-[ethyl(methylsulfonyl)amino]-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 (3R,6R)-3-(2-chloro-4-fluorophenyl)-6-(methanesulfonamido)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756489
methyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(propylsulfonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 163871985
methyl (6S)-6-acetamido-3-(2-chloro-4-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 135159648
methyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(ethoxyphosphanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 130218739
methyl 3-(3-chlorothiophen-2-yl)-6-[methyl(methylsulfonyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 144966127
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
[(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 (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-[[(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,6S)-3-(2-chloro-4-fluorophenyl)-6-(oxetan-3-ylsulfonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756984
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 (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

Frequently Asked Questions

What is the IUPAC name of methyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-[ethyl(methylsulfonyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The IUPAC name of methyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-[ethyl(methylsulfonyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (CID 126756912) is methyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-[ethyl(methylsulfonyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-[ethyl(methylsulfonyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The canonical SMILES for methyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-[ethyl(methylsulfonyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is CCN([C@H]1CC2=C(C(=O)OC)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1)S(C)(=O)=O.
What is the InChIKey of methyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-[ethyl(methylsulfonyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The InChIKey is CROAUDFFIYDVBL-UGSOOPFHSA-N. The full InChI is InChI=1S/C21H22ClFN4O4S2/c1-4-27(33(3,29)30)13-10-16-17(21(28)31-2)18(14-6-5-12(23)9-15(14)22)25-19(26(16)11-13)20-24-7-8-32-20/h5-9,13,18H,4,10-11H2,1-3H3/t13-,18-/m0/s1.
What are the key properties of methyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-[ethyl(methylsulfonyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
methyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-[ethyl(methylsulfonyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate has a molecular weight of 513.02 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-[ethyl(methylsulfonyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 126756912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).