methyl 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(2-methoxyethyl)-1,4-dihydropyrimidine-5-carboxylate

C20H17ClF3N3O3 — CID 78197115

IUPACmethyl 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(2-methoxyethyl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOCCC1=C(C(=O)OC)C(c2ccc(F)cc2Cl)N=C(c2ncc(F)cc2F)N1
InChIInChI=1S/C20H17ClF3N3O3/c1-29-6-5-15-16(20(28)30-2)17(12-4-3-10(22)7-13(12)21)27-19(26-15)18-14(24)8-11(23)9-25-18/h3-4,7-9,17H,5-6H2,1-2H3,(H,26,27)
InChIKeyJSNZVZHHUUWSFW-UHFFFAOYSA-N
MW439.82 g/mol
LogP3.71
Rot. Bonds6

About methyl 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(2-methoxyethyl)-1,4-dihydropyrimidine-5-carboxylate

methyl 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(2-methoxyethyl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 78197115) has the molecular formula C20H17ClF3N3O3 and a molecular weight of 439.82 g/mol. Its IUPAC name is methyl 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(2-methoxyethyl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(2-methoxyethyl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID78197115
Molecular FormulaC20H17ClF3N3O3
Molecular Weight439.82 g/mol
Exact Mass439.09
IUPAC Namemethyl 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(2-methoxyethyl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOCCC1=C(C(=O)OC)C(c2ccc(F)cc2Cl)N=C(c2ncc(F)cc2F)N1
InChIInChI=1S/C20H17ClF3N3O3/c1-29-6-5-15-16(20(28)30-2)17(12-4-3-10(22)7-13(12)21)27-19(26-15)18-14(24)8-11(23)9-25-18/h3-4,7-9,17H,5-6H2,1-2H3,(H,26,27)
InChIKeyJSNZVZHHUUWSFW-UHFFFAOYSA-N
XLogP3.71
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.82
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(2-methoxyethyl)-1,4-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(morpholin-4-ylmethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 58665790
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
methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-1,4-dihydropyrimidine-5-carboxylate
CID 142084951
methyl 4-(2-bromo-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(2-methoxyethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 10301333
(6S)-5-[[4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 134345203
methyl 6-(bromomethyl)-2-(3,5-difluoro-2-pyridinyl)-4-(4-fluoro-2-methylphenyl)-1,4-dihydropyrimidine-5-carboxylate
CID 142084905
methyl 4-(2,4-dichlorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[(4-hydroxypiperidin-1-yl)methyl]-1,4-dihydropyrimidine-5-carboxylate
CID 142084928
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
ethyl 4-(2-chloro-4-methoxyphenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(ethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 142084854
methyl 6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 129056415
tert-butyl (4aS,7aR)-4-[[(4S)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate
CID 156519612
tert-butyl (4aS,7aR)-4-[[4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate
CID 167292218

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(2-methoxyethyl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(2-methoxyethyl)-1,4-dihydropyrimidine-5-carboxylate (CID 78197115) is methyl 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(2-methoxyethyl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(2-methoxyethyl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(2-methoxyethyl)-1,4-dihydropyrimidine-5-carboxylate is COCCC1=C(C(=O)OC)C(c2ccc(F)cc2Cl)N=C(c2ncc(F)cc2F)N1.
What is the InChIKey of methyl 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(2-methoxyethyl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is JSNZVZHHUUWSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O3/c1-29-6-5-15-16(20(28)30-2)17(12-4-3-10(22)7-13(12)21)27-19(26-15)18-14(24)8-11(23)9-25-18/h3-4,7-9,17H,5-6H2,1-2H3,(H,26,27).
What are the key properties of methyl 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(2-methoxyethyl)-1,4-dihydropyrimidine-5-carboxylate?
methyl 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(2-methoxyethyl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 439.82 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(2-methoxyethyl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 78197115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).