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

C20H21BrFN3OS — CID 135159705

IUPAC(6R)-3-[(3Z,5E)-4-bromo-6-fluorohepta-1,3,5-trien-3-yl]-6-ethyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carbaldehyde
SMILESC=C/C(=C(Br)\C=C(/C)F)C1N=C(c2nccs2)N2C[C@H](CC)CC2=C1C=O
InChIInChI=1S/C20H21BrFN3OS/c1-4-13-9-17-15(11-26)18(14(5-2)16(21)8-12(3)22)24-19(25(17)10-13)20-23-6-7-27-20/h5-8,11,13,18H,2,4,9-10H2,1,3H3/b12-8+,16-14-/t13-,18?/m1/s1
InChIKeyZOYQCSUPRNWWHX-ZLGADOSGSA-N
MW450.38 g/mol
LogP5.17
Rot. Bonds6

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

(6R)-3-[(3Z,5E)-4-bromo-6-fluorohepta-1,3,5-trien-3-yl]-6-ethyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carbaldehyde (PubChem CID 135159705) has the molecular formula C20H21BrFN3OS and a molecular weight of 450.38 g/mol. Its IUPAC name is (6R)-3-[(3Z,5E)-4-bromo-6-fluorohepta-1,3,5-trien-3-yl]-6-ethyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name(6R)-3-[(3Z,5E)-4-bromo-6-fluorohepta-1,3,5-trien-3-yl]-6-ethyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carbaldehyde
PubChem CID135159705
Molecular FormulaC20H21BrFN3OS
Molecular Weight450.38 g/mol
Exact Mass449.06
IUPAC Name(6R)-3-[(3Z,5E)-4-bromo-6-fluorohepta-1,3,5-trien-3-yl]-6-ethyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carbaldehyde
SMILESC=C/C(=C(Br)\C=C(/C)F)C1N=C(c2nccs2)N2C[C@H](CC)CC2=C1C=O
InChIInChI=1S/C20H21BrFN3OS/c1-4-13-9-17-15(11-26)18(14(5-2)16(21)8-12(3)22)24-19(25(17)10-13)20-23-6-7-27-20/h5-8,11,13,18H,2,4,9-10H2,1,3H3/b12-8+,16-14-/t13-,18?/m1/s1
InChIKeyZOYQCSUPRNWWHX-ZLGADOSGSA-N
XLogP5.17
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.38
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R)-3-[(3Z,5E)-4-bromo-6-fluorohepta-1,3,5-trien-3-yl]-6-ethyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carbaldehyde?
The IUPAC name of (6R)-3-[(3Z,5E)-4-bromo-6-fluorohepta-1,3,5-trien-3-yl]-6-ethyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carbaldehyde (CID 135159705) is (6R)-3-[(3Z,5E)-4-bromo-6-fluorohepta-1,3,5-trien-3-yl]-6-ethyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carbaldehyde.
What is the SMILES notation for (6R)-3-[(3Z,5E)-4-bromo-6-fluorohepta-1,3,5-trien-3-yl]-6-ethyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carbaldehyde?
The canonical SMILES for (6R)-3-[(3Z,5E)-4-bromo-6-fluorohepta-1,3,5-trien-3-yl]-6-ethyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carbaldehyde is C=C/C(=C(Br)\C=C(/C)F)C1N=C(c2nccs2)N2C[C@H](CC)CC2=C1C=O.
What is the InChIKey of (6R)-3-[(3Z,5E)-4-bromo-6-fluorohepta-1,3,5-trien-3-yl]-6-ethyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carbaldehyde?
The InChIKey is ZOYQCSUPRNWWHX-ZLGADOSGSA-N. The full InChI is InChI=1S/C20H21BrFN3OS/c1-4-13-9-17-15(11-26)18(14(5-2)16(21)8-12(3)22)24-19(25(17)10-13)20-23-6-7-27-20/h5-8,11,13,18H,2,4,9-10H2,1,3H3/b12-8+,16-14-/t13-,18?/m1/s1.
What are the key properties of (6R)-3-[(3Z,5E)-4-bromo-6-fluorohepta-1,3,5-trien-3-yl]-6-ethyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carbaldehyde?
(6R)-3-[(3Z,5E)-4-bromo-6-fluorohepta-1,3,5-trien-3-yl]-6-ethyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carbaldehyde has a molecular weight of 450.38 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[(3Z,5E)-4-bromo-6-fluorohepta-1,3,5-trien-3-yl]-6-ethyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carbaldehyde is sourced from PubChem (CID 135159705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).