ethyl 4-(2-bromo-4-fluorophenyl)-2-(1-methylimidazol-2-yl)-6-(morpholin-4-ylmethyl)-1,4-dihydropyrimidine-5-carboxylate

C22H25BrFN5O3 — CID 46853439

IUPACethyl 4-(2-bromo-4-fluorophenyl)-2-(1-methylimidazol-2-yl)-6-(morpholin-4-ylmethyl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCOCC2)NC(c2nccn2C)=NC1c1ccc(F)cc1Br
InChIInChI=1S/C22H25BrFN5O3/c1-3-32-22(30)18-17(13-29-8-10-31-11-9-29)26-20(21-25-6-7-28(21)2)27-19(18)15-5-4-14(24)12-16(15)23/h4-7,12,19H,3,8-11,13H2,1-2H3,(H,26,27)
InChIKeyBLJOMZUCFFRBLV-UHFFFAOYSA-N
MW506.38 g/mol
LogP2.56
Rot. Bonds6

About ethyl 4-(2-bromo-4-fluorophenyl)-2-(1-methylimidazol-2-yl)-6-(morpholin-4-ylmethyl)-1,4-dihydropyrimidine-5-carboxylate

ethyl 4-(2-bromo-4-fluorophenyl)-2-(1-methylimidazol-2-yl)-6-(morpholin-4-ylmethyl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 46853439) has the molecular formula C22H25BrFN5O3 and a molecular weight of 506.38 g/mol. Its IUPAC name is ethyl 4-(2-bromo-4-fluorophenyl)-2-(1-methylimidazol-2-yl)-6-(morpholin-4-ylmethyl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-bromo-4-fluorophenyl)-2-(1-methylimidazol-2-yl)-6-(morpholin-4-ylmethyl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID46853439
Molecular FormulaC22H25BrFN5O3
Molecular Weight506.38 g/mol
Exact Mass505.11
IUPAC Nameethyl 4-(2-bromo-4-fluorophenyl)-2-(1-methylimidazol-2-yl)-6-(morpholin-4-ylmethyl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCOCC2)NC(c2nccn2C)=NC1c1ccc(F)cc1Br
InChIInChI=1S/C22H25BrFN5O3/c1-3-32-22(30)18-17(13-29-8-10-31-11-9-29)26-20(21-25-6-7-28(21)2)27-19(18)15-5-4-14(24)12-16(15)23/h4-7,12,19H,3,8-11,13H2,1-2H3,(H,26,27)
InChIKeyBLJOMZUCFFRBLV-UHFFFAOYSA-N
XLogP2.56
TPSA80.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.38
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-(2-bromo-4-fluorophenyl)-2-(5-fluoro-1,3-thiazol-2-yl)-6-(morpholin-4-ylmethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 141406294
4-[[5-ethoxycarbonyl-4-(4-fluoro-2-methylphenyl)-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
CID 152831139
(2S)-1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid
CID 118102920
ethyl 4-(2-bromo-4-fluorophenyl)-6-(piperazin-1-ylmethyl)-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate
CID 46852197
ethyl 4-(2-bromo-4-fluorophenyl)-6-[[(2R)-2-(hydroxymethyl)morpholin-4-yl]methyl]-2-(1H-1,2,4-triazol-5-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 90043484
ethyl 4-(2-bromo-4-fluorophenyl)-6-[(2-methylmorpholin-4-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 171321006
ethyl 4-(2-bromo-4-fluorophenyl)-2-(morpholin-4-ylmethyl)-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate
CID 132819952
4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(furan-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
CID 73296879
2-[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-3-yl]acetic acid
CID 164838943
ethyl 6-[[(3R)-3-[[(2S)-2-aminobutanoyl]oxymethyl]morpholin-4-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 118107506
ethyl 4-(2-bromo-4-fluorophenyl)-6-[[2-(3-methoxy-3-oxopropyl)morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 118107621
3-[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-3-yl]propanoic acid
CID 164838933

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-bromo-4-fluorophenyl)-2-(1-methylimidazol-2-yl)-6-(morpholin-4-ylmethyl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(2-bromo-4-fluorophenyl)-2-(1-methylimidazol-2-yl)-6-(morpholin-4-ylmethyl)-1,4-dihydropyrimidine-5-carboxylate (CID 46853439) is ethyl 4-(2-bromo-4-fluorophenyl)-2-(1-methylimidazol-2-yl)-6-(morpholin-4-ylmethyl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2-bromo-4-fluorophenyl)-2-(1-methylimidazol-2-yl)-6-(morpholin-4-ylmethyl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(2-bromo-4-fluorophenyl)-2-(1-methylimidazol-2-yl)-6-(morpholin-4-ylmethyl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCOCC2)NC(c2nccn2C)=NC1c1ccc(F)cc1Br.
What is the InChIKey of ethyl 4-(2-bromo-4-fluorophenyl)-2-(1-methylimidazol-2-yl)-6-(morpholin-4-ylmethyl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is BLJOMZUCFFRBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrFN5O3/c1-3-32-22(30)18-17(13-29-8-10-31-11-9-29)26-20(21-25-6-7-28(21)2)27-19(18)15-5-4-14(24)12-16(15)23/h4-7,12,19H,3,8-11,13H2,1-2H3,(H,26,27).
What are the key properties of ethyl 4-(2-bromo-4-fluorophenyl)-2-(1-methylimidazol-2-yl)-6-(morpholin-4-ylmethyl)-1,4-dihydropyrimidine-5-carboxylate?
ethyl 4-(2-bromo-4-fluorophenyl)-2-(1-methylimidazol-2-yl)-6-(morpholin-4-ylmethyl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 506.38 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-bromo-4-fluorophenyl)-2-(1-methylimidazol-2-yl)-6-(morpholin-4-ylmethyl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 46853439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).