3-[(3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]-2-methylpropanoic acid

C24H26Cl2N4O4S2 — CID 118409442

IUPAC3-[(3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]-2-methylpropanoic acid
SMILESCOC(=O)C1=C(CN2CCSC[C@H]2CC(C)C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H26Cl2N4O4S2/c1-13(23(31)32)9-15-12-35-8-6-30(15)11-18-19(24(33)34-2)20(16-4-3-14(25)10-17(16)26)29-21(28-18)22-27-5-7-36-22/h3-5,7,10,13,15,20H,6,8-9,11-12H2,1-2H3,(H,28,29)(H,31,32)/t13?,15-,20+/m1/s1
InChIKeyRWCKENARHGTIDY-LTWKLWEGSA-N
MW569.54 g/mol
LogP4.50
Rot. Bonds8

About 3-[(3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]-2-methylpropanoic acid

3-[(3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]-2-methylpropanoic acid (PubChem CID 118409442) has the molecular formula C24H26Cl2N4O4S2 and a molecular weight of 569.54 g/mol. Its IUPAC name is 3-[(3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]-2-methylpropanoic acid
PubChem CID118409442
Molecular FormulaC24H26Cl2N4O4S2
Molecular Weight569.54 g/mol
Exact Mass568.08
IUPAC Name3-[(3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]-2-methylpropanoic acid
SMILESCOC(=O)C1=C(CN2CCSC[C@H]2CC(C)C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H26Cl2N4O4S2/c1-13(23(31)32)9-15-12-35-8-6-30(15)11-18-19(24(33)34-2)20(16-4-3-14(25)10-17(16)26)29-21(28-18)22-27-5-7-36-22/h3-5,7,10,13,15,20H,6,8-9,11-12H2,1-2H3,(H,28,29)(H,31,32)/t13?,15-,20+/m1/s1
InChIKeyRWCKENARHGTIDY-LTWKLWEGSA-N
XLogP4.50
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.54
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

5-[(2R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-3,3-difluoropentanoic acid;3-[4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2,2-dimethylpropanoic acid;5-[(2R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylpentanoic acid;3-[(3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]-2-methylpropanoic acid
CID 161047298
(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
5-[(2R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylpentanoic acid
CID 118409443
5-[(2R)-1-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]pentanoic acid
CID 118102702
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
3-[(2R)-4-[[(4S)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]propanoic acid
CID 118409478
3-[(2R,3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid;3-[(2R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylpropanoic acid;3-[(3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-2-methylpropanoic acid;5-[(2R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-3-oxopentanoic acid
CID 159467983
2-amino-4-[4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazin-1-yl]butanoic acid
CID 155250704
(2S)-1-[[(4R)-4-(4-chloro-2-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid
CID 73330981
4-(2,4-dichlorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid
CID 122513774
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-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
CID 73295971

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[(3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]-2-methylpropanoic acid (CID 118409442) is 3-[(3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[(3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]-2-methylpropanoic acid is COC(=O)C1=C(CN2CCSC[C@H]2CC(C)C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[(3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]-2-methylpropanoic acid?
The InChIKey is RWCKENARHGTIDY-LTWKLWEGSA-N. The full InChI is InChI=1S/C24H26Cl2N4O4S2/c1-13(23(31)32)9-15-12-35-8-6-30(15)11-18-19(24(33)34-2)20(16-4-3-14(25)10-17(16)26)29-21(28-18)22-27-5-7-36-22/h3-5,7,10,13,15,20H,6,8-9,11-12H2,1-2H3,(H,28,29)(H,31,32)/t13?,15-,20+/m1/s1.
What are the key properties of 3-[(3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]-2-methylpropanoic acid?
3-[(3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]-2-methylpropanoic acid has a molecular weight of 569.54 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 118409442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).