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

C18H19BrFN3O2S — CID 153412192

IUPACethyl 6-(bromomethyl)-4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate
SMILESC=C(F)/C=C\C(=C)C1(C)N=C(c2nccs2)NC(CBr)=C1C(=O)OCC
InChIInChI=1S/C18H19BrFN3O2S/c1-5-25-17(24)14-13(10-19)22-15(16-21-8-9-26-16)23-18(14,4)11(2)6-7-12(3)20/h6-9H,2-3,5,10H2,1,4H3,(H,22,23)/b7-6-
InChIKeyXUTLUZFNIYEGQZ-SREVYHEPSA-N
MW440.34 g/mol
LogP4.06
Rot. Bonds7

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

ethyl 6-(bromomethyl)-4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate (PubChem CID 153412192) has the molecular formula C18H19BrFN3O2S and a molecular weight of 440.34 g/mol. Its IUPAC name is ethyl 6-(bromomethyl)-4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(bromomethyl)-4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate
PubChem CID153412192
Molecular FormulaC18H19BrFN3O2S
Molecular Weight440.34 g/mol
Exact Mass439.04
IUPAC Nameethyl 6-(bromomethyl)-4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate
SMILESC=C(F)/C=C\C(=C)C1(C)N=C(c2nccs2)NC(CBr)=C1C(=O)OCC
InChIInChI=1S/C18H19BrFN3O2S/c1-5-25-17(24)14-13(10-19)22-15(16-21-8-9-26-16)23-18(14,4)11(2)6-7-12(3)20/h6-9H,2-3,5,10H2,1,4H3,(H,22,23)/b7-6-
InChIKeyXUTLUZFNIYEGQZ-SREVYHEPSA-N
XLogP4.06
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.34
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4R)-6-(bromomethyl)-4-(6-fluoro-2-methyl-3-pyridinyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 167404596
ethyl (4R)-6-(bromomethyl)-4-(2-bromophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 140659891
ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 59495567
(2S)-1-[[(4S)-4-(3,4-difluorophenyl)-5-ethoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid
CID 71767616
ethyl (4R)-6-[[3,3-difluoro-4-(2-oxoethoxy)pyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate;methanol
CID 142350434
CID 159277065
CID 159277065
ethyl 4-(2-bromophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 46852026
ethane;(4R)-4-(4-fluorophenyl)-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carbaldehyde;methoxyethane
CID 142350567
methyl 6-(bromomethyl)-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 138731992
(1-ethoxy-1-oxopropan-2-yl) 6-(bromomethyl)-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 122513751
ethyl 4-(2-bromo-4-fluorophenyl)-6-(4-methoxy-4-oxobutyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 144966021
diethyl 2-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]propanedioate
CID 130209057

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(bromomethyl)-4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-(bromomethyl)-4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate (CID 153412192) is ethyl 6-(bromomethyl)-4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(bromomethyl)-4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(bromomethyl)-4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate is C=C(F)/C=C\C(=C)C1(C)N=C(c2nccs2)NC(CBr)=C1C(=O)OCC.
What is the InChIKey of ethyl 6-(bromomethyl)-4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate?
The InChIKey is XUTLUZFNIYEGQZ-SREVYHEPSA-N. The full InChI is InChI=1S/C18H19BrFN3O2S/c1-5-25-17(24)14-13(10-19)22-15(16-21-8-9-26-16)23-18(14,4)11(2)6-7-12(3)20/h6-9H,2-3,5,10H2,1,4H3,(H,22,23)/b7-6-.
What are the key properties of ethyl 6-(bromomethyl)-4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate?
ethyl 6-(bromomethyl)-4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate has a molecular weight of 440.34 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(bromomethyl)-4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 153412192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).