[(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

C20H19ClFN4O3S+ — CID 144965929

IUPAC[(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
SMILESCCOC(=O)C1=C2C[C@H](C([NH3+])=O)CN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C20H18ClFN4O3S/c1-2-29-20(28)15-14-7-10(17(23)27)9-26(14)18(19-24-5-6-30-19)25-16(15)12-4-3-11(22)8-13(12)21/h3-6,8,10,16H,2,7,9H2,1H3,(H2,23,27)/p+1/t10-,16-/m0/s1
InChIKeyHKOWYCZNCLCTLA-QFYYESIMSA-O
MW449.92 g/mol
LogP2.34
Rot. Bonds5

About [(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

[(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 (PubChem CID 144965929) has the molecular formula C20H19ClFN4O3S+ and a molecular weight of 449.92 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID144965929
Molecular FormulaC20H19ClFN4O3S+
Molecular Weight449.92 g/mol
Exact Mass449.08
IUPAC Name[(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
SMILESCCOC(=O)C1=C2C[C@H](C([NH3+])=O)CN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C20H18ClFN4O3S/c1-2-29-20(28)15-14-7-10(17(23)27)9-26(14)18(19-24-5-6-30-19)25-16(15)12-4-3-11(22)8-13(12)21/h3-6,8,10,16H,2,7,9H2,1H3,(H2,23,27)/p+1/t10-,16-/m0/s1
InChIKeyHKOWYCZNCLCTLA-QFYYESIMSA-O
XLogP2.34
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.92
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Related Compounds

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)-6-carbamoyl-3-(2-chloro-4-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3R,6S)-6-carbamoyl-3-(2-chloro-4-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;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;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 159091391
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,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-[(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 (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-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,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
ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(3H-pyrrol-2-ylsulfonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 160698202
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCOC(=O)C1=C2C[C@H](C([NH3+])=O)CN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.
What is the InChIKey of [(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?
The InChIKey is HKOWYCZNCLCTLA-QFYYESIMSA-O. The full InChI is InChI=1S/C20H18ClFN4O3S/c1-2-29-20(28)15-14-7-10(17(23)27)9-26(14)18(19-24-5-6-30-19)25-16(15)12-4-3-11(22)8-13(12)21/h3-6,8,10,16H,2,7,9H2,1H3,(H2,23,27)/p+1/t10-,16-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 449.92 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 144965929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).