ethyl (3R,6R)-3-[(2Z,4E)-3-bromo-5-fluorohepta-2,4,6-trien-2-yl]-6-(dimethylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

C22H26BrFN4O2S — CID 135159599

About ethyl (3R,6R)-3-[(2Z,4E)-3-bromo-5-fluorohepta-2,4,6-trien-2-yl]-6-(dimethylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

ethyl (3R,6R)-3-[(2Z,4E)-3-bromo-5-fluorohepta-2,4,6-trien-2-yl]-6-(dimethylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (PubChem CID 135159599) has the molecular formula C22H26BrFN4O2S and a molecular weight of 509.45 g/mol. Its IUPAC name is ethyl (3R,6R)-3-[(2Z,4E)-3-bromo-5-fluorohepta-2,4,6-trien-2-yl]-6-(dimethylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl (3R,6R)-3-[(2Z,4E)-3-bromo-5-fluorohepta-2,4,6-trien-2-yl]-6-(dimethylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
• PubChem CID: 135159599
• Molecular Formula: C22H26BrFN4O2S
• Molecular Weight: 509.45 g/mol
• Exact Mass: 508.09
• IUPAC Name: ethyl (3R,6R)-3-[(2Z,4E)-3-bromo-5-fluorohepta-2,4,6-trien-2-yl]-6-(dimethylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
• SMILES: C=C/C(F)=C\C(Br)=C(/C)[C@@H]1N=C(c2nccs2)N2C[C@H](N(C)C)CC2=C1C(=O)OCC
• InChI: InChI=1S/C22H26BrFN4O2S/c1-6-14(24)10-16(23)13(3)19-18(22(29)30-7-2)17-11-15(27(4)5)12-28(17)20(26-19)21-25-8-9-31-21/h6,8-10,15,19H,1,7,11-12H2,2-5H3/b14-10+,16-13-/t15-,19+/m1/s1
• InChIKey: NZBNEMXWKTUMQJ-BRVRKTGRSA-N
• XLogP: 4.43
• TPSA: 58.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.45
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,6R)-3-[(2Z,4E)-3-bromo-5-fluorohepta-2,4,6-trien-2-yl]-6-(dimethylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?

The IUPAC name of ethyl (3R,6R)-3-[(2Z,4E)-3-bromo-5-fluorohepta-2,4,6-trien-2-yl]-6-(dimethylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (CID 135159599) is ethyl (3R,6R)-3-[(2Z,4E)-3-bromo-5-fluorohepta-2,4,6-trien-2-yl]-6-(dimethylamino)-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,6R)-3-[(2Z,4E)-3-bromo-5-fluorohepta-2,4,6-trien-2-yl]-6-(dimethylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?

The canonical SMILES for ethyl (3R,6R)-3-[(2Z,4E)-3-bromo-5-fluorohepta-2,4,6-trien-2-yl]-6-(dimethylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is C=C/C(F)=C\C(Br)=C(/C)[C@@H]1N=C(c2nccs2)N2C[C@H](N(C)C)CC2=C1C(=O)OCC.

What is the InChIKey of ethyl (3R,6R)-3-[(2Z,4E)-3-bromo-5-fluorohepta-2,4,6-trien-2-yl]-6-(dimethylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?

The InChIKey is NZBNEMXWKTUMQJ-BRVRKTGRSA-N. The full InChI is InChI=1S/C22H26BrFN4O2S/c1-6-14(24)10-16(23)13(3)19-18(22(29)30-7-2)17-11-15(27(4)5)12-28(17)20(26-19)21-25-8-9-31-21/h6,8-10,15,19H,1,7,11-12H2,2-5H3/b14-10+,16-13-/t15-,19+/m1/s1.

What are the key properties of ethyl (3R,6R)-3-[(2Z,4E)-3-bromo-5-fluorohepta-2,4,6-trien-2-yl]-6-(dimethylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?

ethyl (3R,6R)-3-[(2Z,4E)-3-bromo-5-fluorohepta-2,4,6-trien-2-yl]-6-(dimethylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate has a molecular weight of 509.45 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R,6R)-3-[(2Z,4E)-3-bromo-5-fluorohepta-2,4,6-trien-2-yl]-6-(dimethylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 135159599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).