methyl 4-(2,4-dichlorophenyl)-6-(ethoxymethyl)-2-(3-fluoro-2-pyridinyl)-1,4-dihydropyrimidine-5-carboxylate

C20H18Cl2FN3O3 — CID 142084886

IUPACmethyl 4-(2,4-dichlorophenyl)-6-(ethoxymethyl)-2-(3-fluoro-2-pyridinyl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOCC1=C(C(=O)OC)C(c2ccc(Cl)cc2Cl)N=C(c2ncccc2F)N1
InChIInChI=1S/C20H18Cl2FN3O3/c1-3-29-10-15-16(20(27)28-2)17(12-7-6-11(21)9-13(12)22)26-19(25-15)18-14(23)5-4-8-24-18/h4-9,17H,3,10H2,1-2H3,(H,25,26)
InChIKeyNTNWLYRMKGVREO-UHFFFAOYSA-N
MW438.29 g/mol
LogP4.08
Rot. Bonds6

About methyl 4-(2,4-dichlorophenyl)-6-(ethoxymethyl)-2-(3-fluoro-2-pyridinyl)-1,4-dihydropyrimidine-5-carboxylate

methyl 4-(2,4-dichlorophenyl)-6-(ethoxymethyl)-2-(3-fluoro-2-pyridinyl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 142084886) has the molecular formula C20H18Cl2FN3O3 and a molecular weight of 438.29 g/mol. Its IUPAC name is methyl 4-(2,4-dichlorophenyl)-6-(ethoxymethyl)-2-(3-fluoro-2-pyridinyl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,4-dichlorophenyl)-6-(ethoxymethyl)-2-(3-fluoro-2-pyridinyl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID142084886
Molecular FormulaC20H18Cl2FN3O3
Molecular Weight438.29 g/mol
Exact Mass437.07
IUPAC Namemethyl 4-(2,4-dichlorophenyl)-6-(ethoxymethyl)-2-(3-fluoro-2-pyridinyl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOCC1=C(C(=O)OC)C(c2ccc(Cl)cc2Cl)N=C(c2ncccc2F)N1
InChIInChI=1S/C20H18Cl2FN3O3/c1-3-29-10-15-16(20(27)28-2)17(12-7-6-11(21)9-13(12)22)26-19(25-15)18-14(23)5-4-8-24-18/h4-9,17H,3,10H2,1-2H3,(H,25,26)
InChIKeyNTNWLYRMKGVREO-UHFFFAOYSA-N
XLogP4.08
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.29
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-(2,4-dichlorophenyl)-6-(ethoxymethyl)-2-(3-fluoro-2-pyridinyl)-1,4-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

methyl 4-(2,4-dichlorophenyl)-2-(3-fluoro-2-pyridinyl)-6-(morpholin-4-ylmethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 10184235
ethyl 4-(2-bromo-4-chlorophenyl)-2-(3-fluoro-2-pyridinyl)-6-(2-methoxyethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 10119100
ethyl 4-(2-chloro-4-methoxyphenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(ethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 142084854
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 4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-(morpholin-4-ylmethyl)-1,4-dihydropyrimidine-5-carboxylate;methyl 4-(2,4-dichlorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 157111737
ethyl 4-(2-bromophenyl)-2-(3-fluoro-2-pyridinyl)-6-(methoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 142084852
methyl 4-(2,4-dichlorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[(4-hydroxypiperidin-1-yl)methyl]-1,4-dihydropyrimidine-5-carboxylate
CID 142084928
ethyl 4-(2,4-difluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(ethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 142084890
methyl 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(2-methoxyethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 78197115
ethyl 4-(4-bromo-2-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(ethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 142084893
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
methyl 4-(2-bromo-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-[[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-1,4-dihydropyrimidine-5-carboxylate
CID 142084961

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,4-dichlorophenyl)-6-(ethoxymethyl)-2-(3-fluoro-2-pyridinyl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(2,4-dichlorophenyl)-6-(ethoxymethyl)-2-(3-fluoro-2-pyridinyl)-1,4-dihydropyrimidine-5-carboxylate (CID 142084886) is methyl 4-(2,4-dichlorophenyl)-6-(ethoxymethyl)-2-(3-fluoro-2-pyridinyl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(2,4-dichlorophenyl)-6-(ethoxymethyl)-2-(3-fluoro-2-pyridinyl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(2,4-dichlorophenyl)-6-(ethoxymethyl)-2-(3-fluoro-2-pyridinyl)-1,4-dihydropyrimidine-5-carboxylate is CCOCC1=C(C(=O)OC)C(c2ccc(Cl)cc2Cl)N=C(c2ncccc2F)N1.
What is the InChIKey of methyl 4-(2,4-dichlorophenyl)-6-(ethoxymethyl)-2-(3-fluoro-2-pyridinyl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is NTNWLYRMKGVREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2FN3O3/c1-3-29-10-15-16(20(27)28-2)17(12-7-6-11(21)9-13(12)22)26-19(25-15)18-14(23)5-4-8-24-18/h4-9,17H,3,10H2,1-2H3,(H,25,26).
What are the key properties of methyl 4-(2,4-dichlorophenyl)-6-(ethoxymethyl)-2-(3-fluoro-2-pyridinyl)-1,4-dihydropyrimidine-5-carboxylate?
methyl 4-(2,4-dichlorophenyl)-6-(ethoxymethyl)-2-(3-fluoro-2-pyridinyl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 438.29 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,4-dichlorophenyl)-6-(ethoxymethyl)-2-(3-fluoro-2-pyridinyl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 142084886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).