ethyl 4-(2-chlorophenyl)-6-(2-methoxyethoxymethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C20H22ClN3O4S — CID 10203360

IUPACethyl 4-(2-chlorophenyl)-6-(2-methoxyethoxymethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COCCOC)NC(c2nccs2)=NC1c1ccccc1Cl
InChIInChI=1S/C20H22ClN3O4S/c1-3-28-20(25)16-15(12-27-10-9-26-2)23-18(19-22-8-11-29-19)24-17(16)13-6-4-5-7-14(13)21/h4-8,11,17H,3,9-10,12H2,1-2H3,(H,23,24)
InChIKeyIYFPTMOUUFSZGI-UHFFFAOYSA-N
MW435.93 g/mol
LogP3.37
Rot. Bonds9

About ethyl 4-(2-chlorophenyl)-6-(2-methoxyethoxymethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

ethyl 4-(2-chlorophenyl)-6-(2-methoxyethoxymethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 10203360) has the molecular formula C20H22ClN3O4S and a molecular weight of 435.93 g/mol. Its IUPAC name is ethyl 4-(2-chlorophenyl)-6-(2-methoxyethoxymethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-chlorophenyl)-6-(2-methoxyethoxymethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID10203360
Molecular FormulaC20H22ClN3O4S
Molecular Weight435.93 g/mol
Exact Mass435.10
IUPAC Nameethyl 4-(2-chlorophenyl)-6-(2-methoxyethoxymethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COCCOC)NC(c2nccs2)=NC1c1ccccc1Cl
InChIInChI=1S/C20H22ClN3O4S/c1-3-28-20(25)16-15(12-27-10-9-26-2)23-18(19-22-8-11-29-19)24-17(16)13-6-4-5-7-14(13)21/h4-8,11,17H,3,9-10,12H2,1-2H3,(H,23,24)
InChIKeyIYFPTMOUUFSZGI-UHFFFAOYSA-N
XLogP3.37
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl (4R)-6-(bromomethyl)-4-(2-bromophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 140659891
4-[[4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
CID 90042616
ethyl 4-(2-bromophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 46852026
3-[(2S)-4-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]propanoic acid
CID 118409451
5-[(2R)-1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]-2-methylpentanoic acid
CID 118102769
CID 159277065
CID 159277065
(1S,2R,4S,7S)-11-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6-fluoro-9-oxa-11-azatetracyclo[5.3.1.02,4.02,6]undecane-3-carboxylic acid
CID 144745402
ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-chlorophenyl)-6-[[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 162180943
ethyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[(3,3-difluoroazetidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 134533986
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
ethyl (4R)-6-(bromomethyl)-4-(6-fluoro-2-methyl-3-pyridinyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 167404596
ethyl 4-(2-bromo-4-chlorophenyl)-2-(3-fluoro-2-pyridinyl)-6-(2-methoxyethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 10119100

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chlorophenyl)-6-(2-methoxyethoxymethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(2-chlorophenyl)-6-(2-methoxyethoxymethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 10203360) is ethyl 4-(2-chlorophenyl)-6-(2-methoxyethoxymethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2-chlorophenyl)-6-(2-methoxyethoxymethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(2-chlorophenyl)-6-(2-methoxyethoxymethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(COCCOC)NC(c2nccs2)=NC1c1ccccc1Cl.
What is the InChIKey of ethyl 4-(2-chlorophenyl)-6-(2-methoxyethoxymethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is IYFPTMOUUFSZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4S/c1-3-28-20(25)16-15(12-27-10-9-26-2)23-18(19-22-8-11-29-19)24-17(16)13-6-4-5-7-14(13)21/h4-8,11,17H,3,9-10,12H2,1-2H3,(H,23,24).
What are the key properties of ethyl 4-(2-chlorophenyl)-6-(2-methoxyethoxymethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
ethyl 4-(2-chlorophenyl)-6-(2-methoxyethoxymethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 435.93 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chlorophenyl)-6-(2-methoxyethoxymethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 10203360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).