ethyl 4-(2-bromophenyl)-2-(3-fluoro-2-pyridinyl)-6-(methoxymethyl)-1,4-dihydropyrimidine-5-carboxylate

C20H19BrFN3O3 — CID 142084852

IUPACethyl 4-(2-bromophenyl)-2-(3-fluoro-2-pyridinyl)-6-(methoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC)NC(c2ncccc2F)=NC1c1ccccc1Br
InChIInChI=1S/C20H19BrFN3O3/c1-3-28-20(26)16-15(11-27-2)24-19(18-14(22)9-6-10-23-18)25-17(16)12-7-4-5-8-13(12)21/h4-10,17H,3,11H2,1-2H3,(H,24,25)
InChIKeyGCHHFKPMVDITSD-UHFFFAOYSA-N
MW448.29 g/mol
LogP3.54
Rot. Bonds6

About ethyl 4-(2-bromophenyl)-2-(3-fluoro-2-pyridinyl)-6-(methoxymethyl)-1,4-dihydropyrimidine-5-carboxylate

ethyl 4-(2-bromophenyl)-2-(3-fluoro-2-pyridinyl)-6-(methoxymethyl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 142084852) has the molecular formula C20H19BrFN3O3 and a molecular weight of 448.29 g/mol. Its IUPAC name is ethyl 4-(2-bromophenyl)-2-(3-fluoro-2-pyridinyl)-6-(methoxymethyl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-bromophenyl)-2-(3-fluoro-2-pyridinyl)-6-(methoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID142084852
Molecular FormulaC20H19BrFN3O3
Molecular Weight448.29 g/mol
Exact Mass447.06
IUPAC Nameethyl 4-(2-bromophenyl)-2-(3-fluoro-2-pyridinyl)-6-(methoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC)NC(c2ncccc2F)=NC1c1ccccc1Br
InChIInChI=1S/C20H19BrFN3O3/c1-3-28-20(26)16-15(11-27-2)24-19(18-14(22)9-6-10-23-18)25-17(16)12-7-4-5-8-13(12)21/h4-10,17H,3,11H2,1-2H3,(H,24,25)
InChIKeyGCHHFKPMVDITSD-UHFFFAOYSA-N
XLogP3.54
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.29
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-(2-bromophenyl)-2-(3-fluoro-2-pyridinyl)-6-(methoxymethyl)-1,4-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 4-(2-bromo-4-chlorophenyl)-2-(3-fluoro-2-pyridinyl)-6-(2-methoxyethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 10119100
ethyl 2-(3-fluoro-2-pyridinyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate
CID 20626182
methyl 4-(2,4-dichlorophenyl)-6-(ethoxymethyl)-2-(3-fluoro-2-pyridinyl)-1,4-dihydropyrimidine-5-carboxylate
CID 142084886
sodium;[amino-(3-fluoro-2-pyridinyl)methylidene]azanium;2-bromobenzaldehyde;ethyl 4-(2-bromophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;ethyl 3-oxobutanoate;acetate;chloride
CID 158863199
ethyl (4R)-6-(bromomethyl)-4-(2-bromophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 140659891
ethyl 4-(2,4-difluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(ethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 142084890
ethyl 4-(4-bromo-2-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(ethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 142084893
ethyl 4-(2-bromophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 46852026
ethyl (4S)-4-(2-fluorophenyl)-6-methyl-2-(1,3-thiazol-4-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 124562102
ethyl 4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;3-fluoropyridine-2-carboximidamide;hydrochloride
CID 159801326
1-[4-(2-chlorophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidin-5-yl]ethanone
CID 20626175
ethyl 4-(2-chloro-4-methoxyphenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(ethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 142084854

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-bromophenyl)-2-(3-fluoro-2-pyridinyl)-6-(methoxymethyl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(2-bromophenyl)-2-(3-fluoro-2-pyridinyl)-6-(methoxymethyl)-1,4-dihydropyrimidine-5-carboxylate (CID 142084852) is ethyl 4-(2-bromophenyl)-2-(3-fluoro-2-pyridinyl)-6-(methoxymethyl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2-bromophenyl)-2-(3-fluoro-2-pyridinyl)-6-(methoxymethyl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(2-bromophenyl)-2-(3-fluoro-2-pyridinyl)-6-(methoxymethyl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(COC)NC(c2ncccc2F)=NC1c1ccccc1Br.
What is the InChIKey of ethyl 4-(2-bromophenyl)-2-(3-fluoro-2-pyridinyl)-6-(methoxymethyl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is GCHHFKPMVDITSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrFN3O3/c1-3-28-20(26)16-15(11-27-2)24-19(18-14(22)9-6-10-23-18)25-17(16)12-7-4-5-8-13(12)21/h4-10,17H,3,11H2,1-2H3,(H,24,25).
What are the key properties of ethyl 4-(2-bromophenyl)-2-(3-fluoro-2-pyridinyl)-6-(methoxymethyl)-1,4-dihydropyrimidine-5-carboxylate?
ethyl 4-(2-bromophenyl)-2-(3-fluoro-2-pyridinyl)-6-(methoxymethyl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 448.29 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-bromophenyl)-2-(3-fluoro-2-pyridinyl)-6-(methoxymethyl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 142084852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).