4-[[5-ethoxycarbonyl-4-(4-fluoro-2-methylphenyl)-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid

C24H28FN5O5 — CID 152831139

IUPAC4-[[5-ethoxycarbonyl-4-(4-fluoro-2-methylphenyl)-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
SMILESCCOC(=O)C1=C(CN2CCOCC2C(=O)O)NC(c2nccn2C)=NC1c1ccc(F)cc1C
InChIInChI=1S/C24H28FN5O5/c1-4-35-24(33)19-17(12-30-9-10-34-13-18(30)23(31)32)27-21(22-26-7-8-29(22)3)28-20(19)16-6-5-15(25)11-14(16)2/h5-8,11,18,20H,4,9-10,12-13H2,1-3H3,(H,27,28)(H,31,32)
InChIKeySWFRMADRQUXBHT-UHFFFAOYSA-N
MW485.52 g/mol
LogP1.56
Rot. Bonds7

About 4-[[5-ethoxycarbonyl-4-(4-fluoro-2-methylphenyl)-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid

4-[[5-ethoxycarbonyl-4-(4-fluoro-2-methylphenyl)-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid (PubChem CID 152831139) has the molecular formula C24H28FN5O5 and a molecular weight of 485.52 g/mol. Its IUPAC name is 4-[[5-ethoxycarbonyl-4-(4-fluoro-2-methylphenyl)-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[[5-ethoxycarbonyl-4-(4-fluoro-2-methylphenyl)-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
PubChem CID152831139
Molecular FormulaC24H28FN5O5
Molecular Weight485.52 g/mol
Exact Mass485.21
IUPAC Name4-[[5-ethoxycarbonyl-4-(4-fluoro-2-methylphenyl)-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
SMILESCCOC(=O)C1=C(CN2CCOCC2C(=O)O)NC(c2nccn2C)=NC1c1ccc(F)cc1C
InChIInChI=1S/C24H28FN5O5/c1-4-35-24(33)19-17(12-30-9-10-34-13-18(30)23(31)32)27-21(22-26-7-8-29(22)3)28-20(19)16-6-5-15(25)11-14(16)2/h5-8,11,18,20H,4,9-10,12-13H2,1-3H3,(H,27,28)(H,31,32)
InChIKeySWFRMADRQUXBHT-UHFFFAOYSA-N
XLogP1.56
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[5-ethoxycarbonyl-4-(4-fluoro-2-methylphenyl)-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid with MolForge

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Related Compounds

ethyl 4-(2-bromo-4-fluorophenyl)-2-(1-methylimidazol-2-yl)-6-(morpholin-4-ylmethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 46853439
4-[[4-(2,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
CID 90001115
(3S)-4-[[(4R)-4-(2,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
CID 73331545
4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(furan-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
CID 73296879
(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
4-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(3-fluoro-5-methyl-2-pyridinyl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
CID 118118222
ethyl 4-(4-fluoro-2-methylphenyl)-6-[[3-(methoxycarbamoyl)morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 123779684
(3S)-4-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(5-methyl-1,3-oxazol-4-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
CID 73330682
4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
CID 73295969
4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(4-methyl-2-pyridinyl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
CID 146182550
4-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
CID 73295971
ethyl 6-[(3-carbamoylmorpholin-4-yl)methyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-3-yl-1,4-dihydropyrimidine-5-carboxylate
CID 130214771

Frequently Asked Questions

What is the IUPAC name of 4-[[5-ethoxycarbonyl-4-(4-fluoro-2-methylphenyl)-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid?
The IUPAC name of 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) is 4-[[5-ethoxycarbonyl-4-(4-fluoro-2-methylphenyl)-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid.
What is the SMILES notation for 4-[[5-ethoxycarbonyl-4-(4-fluoro-2-methylphenyl)-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid?
The canonical SMILES for 4-[[5-ethoxycarbonyl-4-(4-fluoro-2-methylphenyl)-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid is CCOC(=O)C1=C(CN2CCOCC2C(=O)O)NC(c2nccn2C)=NC1c1ccc(F)cc1C.
What is the InChIKey of 4-[[5-ethoxycarbonyl-4-(4-fluoro-2-methylphenyl)-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid?
The InChIKey is SWFRMADRQUXBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O5/c1-4-35-24(33)19-17(12-30-9-10-34-13-18(30)23(31)32)27-21(22-26-7-8-29(22)3)28-20(19)16-6-5-15(25)11-14(16)2/h5-8,11,18,20H,4,9-10,12-13H2,1-3H3,(H,27,28)(H,31,32).
What are the key properties of 4-[[5-ethoxycarbonyl-4-(4-fluoro-2-methylphenyl)-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid?
4-[[5-ethoxycarbonyl-4-(4-fluoro-2-methylphenyl)-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid has a molecular weight of 485.52 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-ethoxycarbonyl-4-(4-fluoro-2-methylphenyl)-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 152831139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).