ethyl 4-(2-chloro-3,4-difluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C17H14ClF2N3O2S — CID 139034625

IUPACethyl 4-(2-chloro-3,4-difluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl
InChIInChI=1S/C17H14ClF2N3O2S/c1-3-25-17(24)11-8(2)22-15(16-21-6-7-26-16)23-14(11)9-4-5-10(19)13(20)12(9)18/h4-7,14H,3H2,1-2H3,(H,22,23)
InChIKeyIPTMKIDNMNBIRK-UHFFFAOYSA-N
MW397.83 g/mol
LogP4.00
Rot. Bonds4

About ethyl 4-(2-chloro-3,4-difluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

ethyl 4-(2-chloro-3,4-difluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 139034625) has the molecular formula C17H14ClF2N3O2S and a molecular weight of 397.83 g/mol. Its IUPAC name is ethyl 4-(2-chloro-3,4-difluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-chloro-3,4-difluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID139034625
Molecular FormulaC17H14ClF2N3O2S
Molecular Weight397.83 g/mol
Exact Mass397.05
IUPAC Nameethyl 4-(2-chloro-3,4-difluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl
InChIInChI=1S/C17H14ClF2N3O2S/c1-3-25-17(24)11-8(2)22-15(16-21-6-7-26-16)23-14(11)9-4-5-10(19)13(20)12(9)18/h4-7,14H,3H2,1-2H3,(H,22,23)
InChIKeyIPTMKIDNMNBIRK-UHFFFAOYSA-N
XLogP4.00
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.83
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-chloro-2-ethynylphenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 167180269
ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 146344558
ethyl 4-(2-bromophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 46852026
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-chloro-3,4-difluorophenyl)-6-[4-(4-formyloxy-1,3-thiazol-2-yl)cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 153450141
2-[3-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]azetidin-1-yl]-1,3-oxazole-4-carboxylic acid
CID 146344365
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
2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-1,3-oxazole-5-carboxylic acid
CID 146344188
ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 146344314
ethyl 4-(3,4-difluoro-2-methylphenyl)-6-(4-methoxycarbonylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 146644085
ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-(1H-pyrazol-4-ylsulfonyl)piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 137394018

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chloro-3,4-difluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(2-chloro-3,4-difluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 139034625) is ethyl 4-(2-chloro-3,4-difluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2-chloro-3,4-difluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(2-chloro-3,4-difluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl.
What is the InChIKey of ethyl 4-(2-chloro-3,4-difluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is IPTMKIDNMNBIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF2N3O2S/c1-3-25-17(24)11-8(2)22-15(16-21-6-7-26-16)23-14(11)9-4-5-10(19)13(20)12(9)18/h4-7,14H,3H2,1-2H3,(H,22,23).
What are the key properties of ethyl 4-(2-chloro-3,4-difluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
ethyl 4-(2-chloro-3,4-difluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 397.83 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chloro-3,4-difluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 139034625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).