ethyl (4R)-4-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate

C19H22FN3O2S — CID 154964360

IUPACethyl (4R)-4-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate
SMILESC=C(/C=C\C(F)=C/C)[C@@]1(C)N=C(c2nccs2)NC(C)=C1C(=O)OCC
InChIInChI=1S/C19H22FN3O2S/c1-6-14(20)9-8-12(3)19(5)15(18(24)25-7-2)13(4)22-16(23-19)17-21-10-11-26-17/h6,8-11H,3,7H2,1-2,4-5H3,(H,22,23)/b9-8-,14-6+/t19-/m1/s1
InChIKeyHNSSSDXEEDETKW-OJYRQCAPSA-N
MW375.47 g/mol
LogP4.07
Rot. Bonds6

About ethyl (4R)-4-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate

ethyl (4R)-4-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate (PubChem CID 154964360) has the molecular formula C19H22FN3O2S and a molecular weight of 375.47 g/mol. Its IUPAC name is ethyl (4R)-4-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate
PubChem CID154964360
Molecular FormulaC19H22FN3O2S
Molecular Weight375.47 g/mol
Exact Mass375.14
IUPAC Nameethyl (4R)-4-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate
SMILESC=C(/C=C\C(F)=C/C)[C@@]1(C)N=C(c2nccs2)NC(C)=C1C(=O)OCC
InChIInChI=1S/C19H22FN3O2S/c1-6-14(20)9-8-12(3)19(5)15(18(24)25-7-2)13(4)22-16(23-19)17-21-10-11-26-17/h6,8-11H,3,7H2,1-2,4-5H3,(H,22,23)/b9-8-,14-6+/t19-/m1/s1
InChIKeyHNSSSDXEEDETKW-OJYRQCAPSA-N
XLogP4.07
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (4R)-4-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-4-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate (CID 154964360) is ethyl (4R)-4-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-4-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-4-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate is C=C(/C=C\C(F)=C/C)[C@@]1(C)N=C(c2nccs2)NC(C)=C1C(=O)OCC.
What is the InChIKey of ethyl (4R)-4-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate?
The InChIKey is HNSSSDXEEDETKW-OJYRQCAPSA-N. The full InChI is InChI=1S/C19H22FN3O2S/c1-6-14(20)9-8-12(3)19(5)15(18(24)25-7-2)13(4)22-16(23-19)17-21-10-11-26-17/h6,8-11H,3,7H2,1-2,4-5H3,(H,22,23)/b9-8-,14-6+/t19-/m1/s1.
What are the key properties of ethyl (4R)-4-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate?
ethyl (4R)-4-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 154964360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).