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

C20H24BrFN4O4S2 — CID 144966001

IUPAC1-bromo-3-fluorobenzene;ethyl 1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;methanesulfonamide
SMILESCCOC(=O)C1=C2CCCN2C(c2nccs2)=NC1.CS(N)(=O)=O.Fc1cccc(Br)c1
InChIInChI=1S/C13H15N3O2S.C6H4BrF.CH5NO2S/c1-2-18-13(17)9-8-15-11(12-14-5-7-19-12)16-6-3-4-10(9)16;7-5-2-1-3-6(8)4-5;1-5(2,3)4/h5,7H,2-4,6,8H2,1H3;1-4H;1H3,(H2,2,3,4)
InChIKeyYPOAUYJKAJUHHQ-UHFFFAOYSA-N
MW547.47 g/mol
LogP3.31
Rot. Bonds3

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

1-bromo-3-fluorobenzene;ethyl 1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;methanesulfonamide (PubChem CID 144966001) has the molecular formula C20H24BrFN4O4S2 and a molecular weight of 547.47 g/mol. Its IUPAC name is 1-bromo-3-fluorobenzene;ethyl 1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;methanesulfonamide.

Molecular Properties

Compound Name1-bromo-3-fluorobenzene;ethyl 1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;methanesulfonamide
PubChem CID144966001
Molecular FormulaC20H24BrFN4O4S2
Molecular Weight547.47 g/mol
Exact Mass546.04
IUPAC Name1-bromo-3-fluorobenzene;ethyl 1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;methanesulfonamide
SMILESCCOC(=O)C1=C2CCCN2C(c2nccs2)=NC1.CS(N)(=O)=O.Fc1cccc(Br)c1
InChIInChI=1S/C13H15N3O2S.C6H4BrF.CH5NO2S/c1-2-18-13(17)9-8-15-11(12-14-5-7-19-12)16-6-3-4-10(9)16;7-5-2-1-3-6(8)4-5;1-5(2,3)4/h5,7H,2-4,6,8H2,1H3;1-4H;1H3,(H2,2,3,4)
InChIKeyYPOAUYJKAJUHHQ-UHFFFAOYSA-N
XLogP3.31
TPSA114.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.47
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-bromo-3-fluorobenzene;ethane;ethyl 2-(methylaminosulfanyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate
CID 144966123
1-bromo-3-fluorobenzene;ethyl 6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 155744911
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
CID 163848093
CID 163848093
1-bromo-3-fluorobenzene;ethyl 6-[(3-fluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 142350432
2-[9-ethoxycarbonyl-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl]acetic acid
CID 126756746
ethyl 6-(nitrosomethyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 135159696
ethyl 6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756625
1-bromo-3-fluorobenzene;ethyl 6-[[5-fluoro-2-(2-oxoethylsulfanylmethyl)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol
CID 142350454
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 (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

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-fluorobenzene;ethyl 1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;methanesulfonamide?
The IUPAC name of 1-bromo-3-fluorobenzene;ethyl 1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;methanesulfonamide (CID 144966001) is 1-bromo-3-fluorobenzene;ethyl 1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;methanesulfonamide.
What is the SMILES notation for 1-bromo-3-fluorobenzene;ethyl 1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;methanesulfonamide?
The canonical SMILES for 1-bromo-3-fluorobenzene;ethyl 1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;methanesulfonamide is CCOC(=O)C1=C2CCCN2C(c2nccs2)=NC1.CS(N)(=O)=O.Fc1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-fluorobenzene;ethyl 1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;methanesulfonamide?
The InChIKey is YPOAUYJKAJUHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S.C6H4BrF.CH5NO2S/c1-2-18-13(17)9-8-15-11(12-14-5-7-19-12)16-6-3-4-10(9)16;7-5-2-1-3-6(8)4-5;1-5(2,3)4/h5,7H,2-4,6,8H2,1H3;1-4H;1H3,(H2,2,3,4).
What are the key properties of 1-bromo-3-fluorobenzene;ethyl 1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;methanesulfonamide?
1-bromo-3-fluorobenzene;ethyl 1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;methanesulfonamide has a molecular weight of 547.47 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-fluorobenzene;ethyl 1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;methanesulfonamide is sourced from PubChem (CID 144966001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).