methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[[ethyl(2-hydroxyethyl)amino]methyl]-1,4-dihydropyrimidine-5-carboxylate

C22H22ClF3N4O3 — CID 10277660

IUPACmethyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[[ethyl(2-hydroxyethyl)amino]methyl]-1,4-dihydropyrimidine-5-carboxylate
SMILESCCN(CCO)CC1=C(C(=O)OC)[C@H](c2ccc(F)cc2Cl)N=C(c2ncc(F)cc2F)N1
InChIInChI=1S/C22H22ClF3N4O3/c1-3-30(6-7-31)11-17-18(22(32)33-2)19(14-5-4-12(24)8-15(14)23)29-21(28-17)20-16(26)9-13(25)10-27-20/h4-5,8-10,19,31H,3,6-7,11H2,1-2H3,(H,28,29)/t19-/m0/s1
InChIKeyYHHJJDQGFOLJPU-IBGZPJMESA-N
MW482.89 g/mol
LogP2.98
Rot. Bonds8

About methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[[ethyl(2-hydroxyethyl)amino]methyl]-1,4-dihydropyrimidine-5-carboxylate

methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[[ethyl(2-hydroxyethyl)amino]methyl]-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 10277660) has the molecular formula C22H22ClF3N4O3 and a molecular weight of 482.89 g/mol. Its IUPAC name is methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[[ethyl(2-hydroxyethyl)amino]methyl]-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[[ethyl(2-hydroxyethyl)amino]methyl]-1,4-dihydropyrimidine-5-carboxylate
PubChem CID10277660
Molecular FormulaC22H22ClF3N4O3
Molecular Weight482.89 g/mol
Exact Mass482.13
IUPAC Namemethyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[[ethyl(2-hydroxyethyl)amino]methyl]-1,4-dihydropyrimidine-5-carboxylate
SMILESCCN(CCO)CC1=C(C(=O)OC)[C@H](c2ccc(F)cc2Cl)N=C(c2ncc(F)cc2F)N1
InChIInChI=1S/C22H22ClF3N4O3/c1-3-30(6-7-31)11-17-18(22(32)33-2)19(14-5-4-12(24)8-15(14)23)29-21(28-17)20-16(26)9-13(25)10-27-20/h4-5,8-10,19,31H,3,6-7,11H2,1-2H3,(H,28,29)/t19-/m0/s1
InChIKeyYHHJJDQGFOLJPU-IBGZPJMESA-N
XLogP2.98
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.89
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[[ethyl(2-hydroxyethyl)amino]methyl]-1,4-dihydropyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(2-methoxyethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 78197115
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 (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(morpholin-4-ylmethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 58665790
methyl 6-(bromomethyl)-2-(3,5-difluoro-2-pyridinyl)-4-(4-fluoro-2-methylphenyl)-1,4-dihydropyrimidine-5-carboxylate
CID 142084905
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
(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 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-bromo-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(2-methoxyethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 10301333
ethyl 4-(2-chloro-4-methoxyphenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(ethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 142084854
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
ethyl 4-(2,4-difluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(ethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 142084890

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[[ethyl(2-hydroxyethyl)amino]methyl]-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of 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) is methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[[ethyl(2-hydroxyethyl)amino]methyl]-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[[ethyl(2-hydroxyethyl)amino]methyl]-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[[ethyl(2-hydroxyethyl)amino]methyl]-1,4-dihydropyrimidine-5-carboxylate is CCN(CCO)CC1=C(C(=O)OC)[C@H](c2ccc(F)cc2Cl)N=C(c2ncc(F)cc2F)N1.
What is the InChIKey of methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[[ethyl(2-hydroxyethyl)amino]methyl]-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is YHHJJDQGFOLJPU-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22ClF3N4O3/c1-3-30(6-7-31)11-17-18(22(32)33-2)19(14-5-4-12(24)8-15(14)23)29-21(28-17)20-16(26)9-13(25)10-27-20/h4-5,8-10,19,31H,3,6-7,11H2,1-2H3,(H,28,29)/t19-/m0/s1.
What are the key properties of methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[[ethyl(2-hydroxyethyl)amino]methyl]-1,4-dihydropyrimidine-5-carboxylate?
methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[[ethyl(2-hydroxyethyl)amino]methyl]-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 482.89 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[[ethyl(2-hydroxyethyl)amino]methyl]-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 10277660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).