methyl 6-[[bis(2-hydroxyethyl)amino]methyl]-4-(2-chloro-4-hydroxyphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C20H23ClN4O5S — CID 142084901

IUPACmethyl 6-[[bis(2-hydroxyethyl)amino]methyl]-4-(2-chloro-4-hydroxyphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN(CCO)CCO)NC(c2nccs2)=NC1c1ccc(O)cc1Cl
InChIInChI=1S/C20H23ClN4O5S/c1-30-20(29)16-15(11-25(5-7-26)6-8-27)23-18(19-22-4-9-31-19)24-17(16)13-3-2-12(28)10-14(13)21/h2-4,9-10,17,26-28H,5-8,11H2,1H3,(H,23,24)
InChIKeyJXFNKWVXYWHJBU-UHFFFAOYSA-N
MW466.95 g/mol
LogP1.31
Rot. Bonds9

About methyl 6-[[bis(2-hydroxyethyl)amino]methyl]-4-(2-chloro-4-hydroxyphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

methyl 6-[[bis(2-hydroxyethyl)amino]methyl]-4-(2-chloro-4-hydroxyphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 142084901) has the molecular formula C20H23ClN4O5S and a molecular weight of 466.95 g/mol. Its IUPAC name is methyl 6-[[bis(2-hydroxyethyl)amino]methyl]-4-(2-chloro-4-hydroxyphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[bis(2-hydroxyethyl)amino]methyl]-4-(2-chloro-4-hydroxyphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID142084901
Molecular FormulaC20H23ClN4O5S
Molecular Weight466.95 g/mol
Exact Mass466.11
IUPAC Namemethyl 6-[[bis(2-hydroxyethyl)amino]methyl]-4-(2-chloro-4-hydroxyphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN(CCO)CCO)NC(c2nccs2)=NC1c1ccc(O)cc1Cl
InChIInChI=1S/C20H23ClN4O5S/c1-30-20(29)16-15(11-25(5-7-26)6-8-27)23-18(19-22-4-9-31-19)24-17(16)13-3-2-12(28)10-14(13)21/h2-4,9-10,17,26-28H,5-8,11H2,1H3,(H,23,24)
InChIKeyJXFNKWVXYWHJBU-UHFFFAOYSA-N
XLogP1.31
TPSA127.51 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.95
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl 6-[[bis(2-hydroxyethyl)amino]methyl]-4-(2-chloro-4-hydroxyphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

[(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
methyl 4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-[[2-hydroxyethyl(2-methoxyethyl)amino]methyl]-1,4-dihydropyrimidine-5-carboxylate
CID 142084953
methyl (4R)-6-[[(8aS)-2-[4-[2-[[bis(2-hydroxyethyl)amino]methyl]-1H-imidazol-5-yl]phenyl]-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 137385884
methyl 6-(bromomethyl)-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 138731992
methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[[ethyl(2-hydroxyethyl)amino]methyl]-1,4-dihydropyrimidine-5-carboxylate
CID 10277660
(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
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
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
methyl 6-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxa-6-azatricyclo[5.3.0.01,5]decane-9-carboxylate
CID 144745398
methyl 4-(2-chloro-4-fluorophenyl)-6-(3-methylcyclobutyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 147794403
methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(3S)-3-(dihydroxymethyl)morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 156568576
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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[bis(2-hydroxyethyl)amino]methyl]-4-(2-chloro-4-hydroxyphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of 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) is methyl 6-[[bis(2-hydroxyethyl)amino]methyl]-4-(2-chloro-4-hydroxyphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-[[bis(2-hydroxyethyl)amino]methyl]-4-(2-chloro-4-hydroxyphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-[[bis(2-hydroxyethyl)amino]methyl]-4-(2-chloro-4-hydroxyphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(CN(CCO)CCO)NC(c2nccs2)=NC1c1ccc(O)cc1Cl.
What is the InChIKey of methyl 6-[[bis(2-hydroxyethyl)amino]methyl]-4-(2-chloro-4-hydroxyphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is JXFNKWVXYWHJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O5S/c1-30-20(29)16-15(11-25(5-7-26)6-8-27)23-18(19-22-4-9-31-19)24-17(16)13-3-2-12(28)10-14(13)21/h2-4,9-10,17,26-28H,5-8,11H2,1H3,(H,23,24).
What are the key properties of methyl 6-[[bis(2-hydroxyethyl)amino]methyl]-4-(2-chloro-4-hydroxyphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
methyl 6-[[bis(2-hydroxyethyl)amino]methyl]-4-(2-chloro-4-hydroxyphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 466.95 g/mol, XLogP of 1.31, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[bis(2-hydroxyethyl)amino]methyl]-4-(2-chloro-4-hydroxyphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 142084901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).