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

C18H20FN3O2S — CID 153412210

IUPACethyl 4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate
SMILESC=C(F)/C=C\C(=C)C1(C)N=C(c2nccs2)NC(C)=C1C(=O)OCC
InChIInChI=1S/C18H20FN3O2S/c1-6-24-17(23)14-13(4)21-15(16-20-9-10-25-16)22-18(14,5)11(2)7-8-12(3)19/h7-10H,2-3,6H2,1,4-5H3,(H,21,22)/b8-7-
InChIKeyPQXLQPGEUPAWLN-FPLPWBNLSA-N
MW361.44 g/mol
LogP3.68
Rot. Bonds6

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

ethyl 4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate (PubChem CID 153412210) has the molecular formula C18H20FN3O2S and a molecular weight of 361.44 g/mol. Its IUPAC name is ethyl 4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate
PubChem CID153412210
Molecular FormulaC18H20FN3O2S
Molecular Weight361.44 g/mol
Exact Mass361.13
IUPAC Nameethyl 4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate
SMILESC=C(F)/C=C\C(=C)C1(C)N=C(c2nccs2)NC(C)=C1C(=O)OCC
InChIInChI=1S/C18H20FN3O2S/c1-6-24-17(23)14-13(4)21-15(16-20-9-10-25-16)22-18(14,5)11(2)7-8-12(3)19/h7-10H,2-3,6H2,1,4-5H3,(H,21,22)/b8-7-
InChIKeyPQXLQPGEUPAWLN-FPLPWBNLSA-N
XLogP3.68
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate (CID 153412210) is ethyl 4-[(3Z)-5-fluorohexa-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 4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate is C=C(F)/C=C\C(=C)C1(C)N=C(c2nccs2)NC(C)=C1C(=O)OCC.
What is the InChIKey of ethyl 4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate?
The InChIKey is PQXLQPGEUPAWLN-FPLPWBNLSA-N. The full InChI is InChI=1S/C18H20FN3O2S/c1-6-24-17(23)14-13(4)21-15(16-20-9-10-25-16)22-18(14,5)11(2)7-8-12(3)19/h7-10H,2-3,6H2,1,4-5H3,(H,21,22)/b8-7-.
What are the key properties of ethyl 4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate?
ethyl 4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate has a molecular weight of 361.44 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 153412210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).