ethyl 4-(3,4-difluoro-2-methylphenyl)-6-(4-methoxycarbonylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C25H21F2N3O4S — CID 146644085

IUPACethyl 4-(3,4-difluoro-2-methylphenyl)-6-(4-methoxycarbonylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(C(=O)OC)cc2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1C
InChIInChI=1S/C25H21F2N3O4S/c1-4-34-25(32)18-20(14-5-7-15(8-6-14)24(31)33-3)29-22(23-28-11-12-35-23)30-21(18)16-9-10-17(26)19(27)13(16)2/h5-12,21H,4H2,1-3H3,(H,29,30)
InChIKeyLENCILIOSUXENT-UHFFFAOYSA-N
MW497.52 g/mol
LogP4.58
Rot. Bonds6

About ethyl 4-(3,4-difluoro-2-methylphenyl)-6-(4-methoxycarbonylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

ethyl 4-(3,4-difluoro-2-methylphenyl)-6-(4-methoxycarbonylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 146644085) has the molecular formula C25H21F2N3O4S and a molecular weight of 497.52 g/mol. Its IUPAC name is ethyl 4-(3,4-difluoro-2-methylphenyl)-6-(4-methoxycarbonylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,4-difluoro-2-methylphenyl)-6-(4-methoxycarbonylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID146644085
Molecular FormulaC25H21F2N3O4S
Molecular Weight497.52 g/mol
Exact Mass497.12
IUPAC Nameethyl 4-(3,4-difluoro-2-methylphenyl)-6-(4-methoxycarbonylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(C(=O)OC)cc2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1C
InChIInChI=1S/C25H21F2N3O4S/c1-4-34-25(32)18-20(14-5-7-15(8-6-14)24(31)33-3)29-22(23-28-11-12-35-23)30-21(18)16-9-10-17(26)19(27)13(16)2/h5-12,21H,4H2,1-3H3,(H,29,30)
InChIKeyLENCILIOSUXENT-UHFFFAOYSA-N
XLogP4.58
TPSA89.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.52
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-(2-chloro-3,4-difluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 139034625
CID 159277065
CID 159277065
methyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-[[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfamoyl]phenyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 146643870
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-fluorophenyl)-6-(4-methoxy-4-oxobutyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 144966021
3-[5-[4-(3,4-difluoro-2-methylphenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]-4,5,6,7-tetrahydroindazol-2-yl]propanoic acid
CID 146240459
ethyl 4-[4-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 118107514
ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 59495567
ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-[2-[(2-ethoxy-2-oxoacetyl)amino]acetyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 146344257
ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-(5-ethoxycarbonylpyrimidin-2-yl)-2-methylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 146344200
(2S)-4-[cyclopropyl(ethyl)carbamoyl]-1-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-2-carboxylic acid
CID 137382803
ethyl 4-(4-chloro-2-ethynylphenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 167180269

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-difluoro-2-methylphenyl)-6-(4-methoxycarbonylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(3,4-difluoro-2-methylphenyl)-6-(4-methoxycarbonylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 146644085) is ethyl 4-(3,4-difluoro-2-methylphenyl)-6-(4-methoxycarbonylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(3,4-difluoro-2-methylphenyl)-6-(4-methoxycarbonylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(3,4-difluoro-2-methylphenyl)-6-(4-methoxycarbonylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(c2ccc(C(=O)OC)cc2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1C.
What is the InChIKey of ethyl 4-(3,4-difluoro-2-methylphenyl)-6-(4-methoxycarbonylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is LENCILIOSUXENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O4S/c1-4-34-25(32)18-20(14-5-7-15(8-6-14)24(31)33-3)29-22(23-28-11-12-35-23)30-21(18)16-9-10-17(26)19(27)13(16)2/h5-12,21H,4H2,1-3H3,(H,29,30).
What are the key properties of ethyl 4-(3,4-difluoro-2-methylphenyl)-6-(4-methoxycarbonylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
ethyl 4-(3,4-difluoro-2-methylphenyl)-6-(4-methoxycarbonylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 497.52 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-difluoro-2-methylphenyl)-6-(4-methoxycarbonylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 146644085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).