ethyl 4-(2-chloro-4-fluorophenyl)-2-[4-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate

C20H19ClFN3O4S — CID 141354108

IUPACethyl 4-(2-chloro-4-fluorophenyl)-2-[4-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(c2nc(CC(=O)OC)cs2)=NC1c1ccc(F)cc1Cl
InChIInChI=1S/C20H19ClFN3O4S/c1-4-29-20(27)16-10(2)23-18(19-24-12(9-30-19)8-15(26)28-3)25-17(16)13-6-5-11(22)7-14(13)21/h5-7,9,17H,4,8H2,1-3H3,(H,23,25)
InChIKeyWAORHGKSZHFAKN-UHFFFAOYSA-N
MW451.91 g/mol
LogP3.58
Rot. Bonds6

About ethyl 4-(2-chloro-4-fluorophenyl)-2-[4-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate

ethyl 4-(2-chloro-4-fluorophenyl)-2-[4-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 141354108) has the molecular formula C20H19ClFN3O4S and a molecular weight of 451.91 g/mol. Its IUPAC name is ethyl 4-(2-chloro-4-fluorophenyl)-2-[4-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-chloro-4-fluorophenyl)-2-[4-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate
PubChem CID141354108
Molecular FormulaC20H19ClFN3O4S
Molecular Weight451.91 g/mol
Exact Mass451.08
IUPAC Nameethyl 4-(2-chloro-4-fluorophenyl)-2-[4-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(c2nc(CC(=O)OC)cs2)=NC1c1ccc(F)cc1Cl
InChIInChI=1S/C20H19ClFN3O4S/c1-4-29-20(27)16-10(2)23-18(19-24-12(9-30-19)8-15(26)28-3)25-17(16)13-6-5-11(22)7-14(13)21/h5-7,9,17H,4,8H2,1-3H3,(H,23,25)
InChIKeyWAORHGKSZHFAKN-UHFFFAOYSA-N
XLogP3.58
TPSA89.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-(2-chloro-4-fluorophenyl)-2-[4-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-(4-methyl-1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 139036011
ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-(4-methyl-1,3-thiazol-5-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 59272696
ethyl 6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-[4-(1-ethoxy-1-oxobutan-2-yl)-1,3-thiazol-2-yl]-1,4-dihydropyrimidine-5-carboxylate
CID 141354143
ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate
CID 22960864
ethyl 4-(2-chloro-4-fluorophenyl)-6-cyclohexyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 146591233
methyl 2-[4-[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-1,3-oxazole-4-carboxylate
CID 146344425
ethyl 2-(1-benzyl-1,2,4-triazol-3-yl)-4-(2-chloro-4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 141354210
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
ethyl 4-(2,4-dichlorophenyl)-6-methyl-2-(1,3-thiazol-4-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 118107604
ethyl 3-(2-chloro-4-fluorophenyl)-1-(4-methyl-1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756470
4-[(4S)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cubane-1-carboxylic acid
CID 164928895
ethyl 4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;3-fluoropyridine-2-carboximidamide;hydrochloride
CID 159801326

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chloro-4-fluorophenyl)-2-[4-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(2-chloro-4-fluorophenyl)-2-[4-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate (CID 141354108) is ethyl 4-(2-chloro-4-fluorophenyl)-2-[4-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2-chloro-4-fluorophenyl)-2-[4-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(2-chloro-4-fluorophenyl)-2-[4-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(c2nc(CC(=O)OC)cs2)=NC1c1ccc(F)cc1Cl.
What is the InChIKey of ethyl 4-(2-chloro-4-fluorophenyl)-2-[4-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is WAORHGKSZHFAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O4S/c1-4-29-20(27)16-10(2)23-18(19-24-12(9-30-19)8-15(26)28-3)25-17(16)13-6-5-11(22)7-14(13)21/h5-7,9,17H,4,8H2,1-3H3,(H,23,25).
What are the key properties of ethyl 4-(2-chloro-4-fluorophenyl)-2-[4-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
ethyl 4-(2-chloro-4-fluorophenyl)-2-[4-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 451.91 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chloro-4-fluorophenyl)-2-[4-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 141354108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).