4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-dimethylmorpholine-3-carboxylic acid

C24H26Cl2N4O5S — CID 73296433

IUPAC4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-dimethylmorpholine-3-carboxylic acid
SMILESCCOC(=O)C1=C(CN2CC(C)(C)OCC2C(=O)O)NC(c2nccs2)=NC1c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H26Cl2N4O5S/c1-4-34-23(33)18-16(10-30-12-24(2,3)35-11-17(30)22(31)32)28-20(21-27-7-8-36-21)29-19(18)14-6-5-13(25)9-15(14)26/h5-9,17,19H,4,10-12H2,1-3H3,(H,28,29)(H,31,32)
InChIKeyPOVGDNBNGDKYII-UHFFFAOYSA-N
MW553.47 g/mol
LogP3.92
Rot. Bonds7

About 4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-dimethylmorpholine-3-carboxylic acid

4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-dimethylmorpholine-3-carboxylic acid (PubChem CID 73296433) has the molecular formula C24H26Cl2N4O5S and a molecular weight of 553.47 g/mol. Its IUPAC name is 4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-dimethylmorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-dimethylmorpholine-3-carboxylic acid
PubChem CID73296433
Molecular FormulaC24H26Cl2N4O5S
Molecular Weight553.47 g/mol
Exact Mass552.10
IUPAC Name4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-dimethylmorpholine-3-carboxylic acid
SMILESCCOC(=O)C1=C(CN2CC(C)(C)OCC2C(=O)O)NC(c2nccs2)=NC1c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H26Cl2N4O5S/c1-4-34-23(33)18-16(10-30-12-24(2,3)35-11-17(30)22(31)32)28-20(21-27-7-8-36-21)29-19(18)14-6-5-13(25)9-15(14)26/h5-9,17,19H,4,10-12H2,1-3H3,(H,28,29)(H,31,32)
InChIKeyPOVGDNBNGDKYII-UHFFFAOYSA-N
XLogP3.92
TPSA113.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.47
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-dimethylmorpholine-3-carboxylic acid with MolForge

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Related Compounds

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
(3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholine-3-carboxylic acid
CID 118102771
1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid
CID 144585310
4-[[4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
CID 90042616
4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-methyl-1,1-dioxo-1,4-thiazinane-3-carboxylic acid
CID 118102943
3-[(2R)-1-[[(4R)-4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid
CID 118102851
3-[(2S)-1-[[(4R)-4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid
CID 118102749
ethyl 4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-6-[[4-(2,2,2-trifluoroacetyl)pyrazin-1-yl]methyl]-1,4-dihydropyrimidine-5-carboxylate
CID 46852350
2,2-dimethylpropanoyloxymethyl 4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylate
CID 90044007
ethyl 6-[[3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]morpholin-4-yl]methyl]-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 163500113
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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-dimethylmorpholine-3-carboxylic acid?
The IUPAC name of 4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-dimethylmorpholine-3-carboxylic acid (CID 73296433) is 4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-dimethylmorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-dimethylmorpholine-3-carboxylic acid?
The canonical SMILES for 4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-dimethylmorpholine-3-carboxylic acid is CCOC(=O)C1=C(CN2CC(C)(C)OCC2C(=O)O)NC(c2nccs2)=NC1c1ccc(Cl)cc1Cl.
What is the InChIKey of 4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-dimethylmorpholine-3-carboxylic acid?
The InChIKey is POVGDNBNGDKYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N4O5S/c1-4-34-23(33)18-16(10-30-12-24(2,3)35-11-17(30)22(31)32)28-20(21-27-7-8-36-21)29-19(18)14-6-5-13(25)9-15(14)26/h5-9,17,19H,4,10-12H2,1-3H3,(H,28,29)(H,31,32).
What are the key properties of 4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-dimethylmorpholine-3-carboxylic acid?
4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-dimethylmorpholine-3-carboxylic acid has a molecular weight of 553.47 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-dimethylmorpholine-3-carboxylic acid is sourced from PubChem (CID 73296433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).