[(2R)-1-ethoxy-1-oxopropan-2-yl] (4R)-4-(2,4-dichlorophenyl)-6-(diethylaminomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C24H28Cl2N4O4S — CID 140738287

IUPAC[(2R)-1-ethoxy-1-oxopropan-2-yl] (4R)-4-(2,4-dichlorophenyl)-6-(diethylaminomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)[C@@H](C)OC(=O)C1=C(CN(CC)CC)NC(c2nccs2)=N[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H28Cl2N4O4S/c1-5-30(6-2)13-18-19(24(32)34-14(4)23(31)33-7-3)20(16-9-8-15(25)12-17(16)26)29-21(28-18)22-27-10-11-35-22/h8-12,14,20H,5-7,13H2,1-4H3,(H,28,29)/t14-,20+/m1/s1
InChIKeyJJDZWJSTWHNWIW-VLIAUNLRSA-N
MW539.49 g/mol
LogP4.63
Rot. Bonds10

About [(2R)-1-ethoxy-1-oxopropan-2-yl] (4R)-4-(2,4-dichlorophenyl)-6-(diethylaminomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

[(2R)-1-ethoxy-1-oxopropan-2-yl] (4R)-4-(2,4-dichlorophenyl)-6-(diethylaminomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 140738287) has the molecular formula C24H28Cl2N4O4S and a molecular weight of 539.49 g/mol. Its IUPAC name is [(2R)-1-ethoxy-1-oxopropan-2-yl] (4R)-4-(2,4-dichlorophenyl)-6-(diethylaminomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name[(2R)-1-ethoxy-1-oxopropan-2-yl] (4R)-4-(2,4-dichlorophenyl)-6-(diethylaminomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID140738287
Molecular FormulaC24H28Cl2N4O4S
Molecular Weight539.49 g/mol
Exact Mass538.12
IUPAC Name[(2R)-1-ethoxy-1-oxopropan-2-yl] (4R)-4-(2,4-dichlorophenyl)-6-(diethylaminomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)[C@@H](C)OC(=O)C1=C(CN(CC)CC)NC(c2nccs2)=N[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H28Cl2N4O4S/c1-5-30(6-2)13-18-19(24(32)34-14(4)23(31)33-7-3)20(16-9-8-15(25)12-17(16)26)29-21(28-18)22-27-10-11-35-22/h8-12,14,20H,5-7,13H2,1-4H3,(H,28,29)/t14-,20+/m1/s1
InChIKeyJJDZWJSTWHNWIW-VLIAUNLRSA-N
XLogP4.63
TPSA93.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.49
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(2R)-1-ethoxy-1-oxopropan-2-yl] (4R)-4-(2,4-dichlorophenyl)-6-(diethylaminomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

(1-ethoxy-1-oxopropan-2-yl) 6-(bromomethyl)-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 122513751
[(2R)-1-ethoxy-1-oxopropan-2-yl] 4-(2-chloro-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 122513737
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
(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
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
methyl 6-[[bis(2-hydroxyethyl)amino]methyl]-4-(2-chloro-4-hydroxyphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 142084901
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
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-[[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
(1-oxo-1-propan-2-yloxypropan-2-yl) 4-(2-chloro-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 122484566
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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-ethoxy-1-oxopropan-2-yl] (4R)-4-(2,4-dichlorophenyl)-6-(diethylaminomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of [(2R)-1-ethoxy-1-oxopropan-2-yl] (4R)-4-(2,4-dichlorophenyl)-6-(diethylaminomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 140738287) is [(2R)-1-ethoxy-1-oxopropan-2-yl] (4R)-4-(2,4-dichlorophenyl)-6-(diethylaminomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for [(2R)-1-ethoxy-1-oxopropan-2-yl] (4R)-4-(2,4-dichlorophenyl)-6-(diethylaminomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for [(2R)-1-ethoxy-1-oxopropan-2-yl] (4R)-4-(2,4-dichlorophenyl)-6-(diethylaminomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)[C@@H](C)OC(=O)C1=C(CN(CC)CC)NC(c2nccs2)=N[C@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of [(2R)-1-ethoxy-1-oxopropan-2-yl] (4R)-4-(2,4-dichlorophenyl)-6-(diethylaminomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is JJDZWJSTWHNWIW-VLIAUNLRSA-N. The full InChI is InChI=1S/C24H28Cl2N4O4S/c1-5-30(6-2)13-18-19(24(32)34-14(4)23(31)33-7-3)20(16-9-8-15(25)12-17(16)26)29-21(28-18)22-27-10-11-35-22/h8-12,14,20H,5-7,13H2,1-4H3,(H,28,29)/t14-,20+/m1/s1.
What are the key properties of [(2R)-1-ethoxy-1-oxopropan-2-yl] (4R)-4-(2,4-dichlorophenyl)-6-(diethylaminomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
[(2R)-1-ethoxy-1-oxopropan-2-yl] (4R)-4-(2,4-dichlorophenyl)-6-(diethylaminomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 539.49 g/mol, XLogP of 4.63, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-ethoxy-1-oxopropan-2-yl] (4R)-4-(2,4-dichlorophenyl)-6-(diethylaminomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 140738287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).