ethyl 4-(4-bromo-2-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(ethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate

C21H19BrF3N3O3 — CID 142084893

IUPACethyl 4-(4-bromo-2-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(ethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOCC1=C(C(=O)OCC)C(c2ccc(Br)cc2F)N=C(c2ncc(F)cc2F)N1
InChIInChI=1S/C21H19BrF3N3O3/c1-3-30-10-16-17(21(29)31-4-2)18(13-6-5-11(22)7-14(13)24)28-20(27-16)19-15(25)8-12(23)9-26-19/h5-9,18H,3-4,10H2,1-2H3,(H,27,28)
InChIKeyZDKVYCFOHQJRQJ-UHFFFAOYSA-N
MW498.30 g/mol
LogP4.21
Rot. Bonds7

About ethyl 4-(4-bromo-2-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(ethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate

ethyl 4-(4-bromo-2-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(ethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 142084893) has the molecular formula C21H19BrF3N3O3 and a molecular weight of 498.30 g/mol. Its IUPAC name is ethyl 4-(4-bromo-2-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(ethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-bromo-2-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(ethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID142084893
Molecular FormulaC21H19BrF3N3O3
Molecular Weight498.30 g/mol
Exact Mass497.06
IUPAC Nameethyl 4-(4-bromo-2-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(ethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOCC1=C(C(=O)OCC)C(c2ccc(Br)cc2F)N=C(c2ncc(F)cc2F)N1
InChIInChI=1S/C21H19BrF3N3O3/c1-3-30-10-16-17(21(29)31-4-2)18(13-6-5-11(22)7-14(13)24)28-20(27-16)19-15(25)8-12(23)9-26-19/h5-9,18H,3-4,10H2,1-2H3,(H,27,28)
InChIKeyZDKVYCFOHQJRQJ-UHFFFAOYSA-N
XLogP4.21
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.30
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-(4-bromo-2-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(ethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 4-(2,4-difluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(ethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 142084890
ethyl 4-(2-chloro-4-methoxyphenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(ethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 142084854
methyl 4-(2-bromo-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(2-methoxyethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 10301333
ethyl 4-(2-bromo-4-chlorophenyl)-2-(3-fluoro-2-pyridinyl)-6-(2-methoxyethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 10119100
methyl 6-(bromomethyl)-2-(3,5-difluoro-2-pyridinyl)-4-(4-fluoro-2-methylphenyl)-1,4-dihydropyrimidine-5-carboxylate
CID 142084905
ethyl 4-(2-bromophenyl)-2-(3-fluoro-2-pyridinyl)-6-(methoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 142084852
methyl 4-(2,4-dichlorophenyl)-6-(ethoxymethyl)-2-(3-fluoro-2-pyridinyl)-1,4-dihydropyrimidine-5-carboxylate
CID 142084886
ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(2,4,6-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate
CID 118107540
methyl 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(2-methoxyethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 78197115
methyl (4S)-2-(3,5-difluoro-2-pyridinyl)-6-ethyl-4-(4-fluoro-2-hydroxyphenyl)-1,4-dihydropyrimidine-5-carboxylate;N-[(Z)-prop-1-enyl]ethanimine
CID 142084894
methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[[ethyl(2-hydroxyethyl)amino]methyl]-1,4-dihydropyrimidine-5-carboxylate
CID 10277660
ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(5-fluoro-1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 118107555

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromo-2-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(ethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-bromo-2-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(ethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate (CID 142084893) is ethyl 4-(4-bromo-2-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(ethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-bromo-2-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(ethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-bromo-2-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(ethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate is CCOCC1=C(C(=O)OCC)C(c2ccc(Br)cc2F)N=C(c2ncc(F)cc2F)N1.
What is the InChIKey of ethyl 4-(4-bromo-2-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(ethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is ZDKVYCFOHQJRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrF3N3O3/c1-3-30-10-16-17(21(29)31-4-2)18(13-6-5-11(22)7-14(13)24)28-20(27-16)19-15(25)8-12(23)9-26-19/h5-9,18H,3-4,10H2,1-2H3,(H,27,28).
What are the key properties of ethyl 4-(4-bromo-2-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(ethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate?
ethyl 4-(4-bromo-2-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(ethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 498.30 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromo-2-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(ethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 142084893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).