ethyl 6-[[(2,4-difluorophenyl)methyl-methylamino]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C23H25F2N3O4 — CID 55542556

IUPACethyl 6-[[(2,4-difluorophenyl)methyl-methylamino]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(C)Cc2ccc(F)cc2F)NC(=O)NC1c1ccc(OC)cc1
InChIInChI=1S/C23H25F2N3O4/c1-4-32-22(29)20-19(13-28(2)12-15-5-8-16(24)11-18(15)25)26-23(30)27-21(20)14-6-9-17(31-3)10-7-14/h5-11,21H,4,12-13H2,1-3H3,(H2,26,27,30)
InChIKeyFHFZKDIYLKMADL-UHFFFAOYSA-N
MW445.47 g/mol
LogP3.28
Rot. Bonds8

About ethyl 6-[[(2,4-difluorophenyl)methyl-methylamino]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[[(2,4-difluorophenyl)methyl-methylamino]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 55542556) has the molecular formula C23H25F2N3O4 and a molecular weight of 445.47 g/mol. Its IUPAC name is ethyl 6-[[(2,4-difluorophenyl)methyl-methylamino]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[(2,4-difluorophenyl)methyl-methylamino]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID55542556
Molecular FormulaC23H25F2N3O4
Molecular Weight445.47 g/mol
Exact Mass445.18
IUPAC Nameethyl 6-[[(2,4-difluorophenyl)methyl-methylamino]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(C)Cc2ccc(F)cc2F)NC(=O)NC1c1ccc(OC)cc1
InChIInChI=1S/C23H25F2N3O4/c1-4-32-22(29)20-19(13-28(2)12-15-5-8-16(24)11-18(15)25)26-23(30)27-21(20)14-6-9-17(31-3)10-7-14/h5-11,21H,4,12-13H2,1-3H3,(H2,26,27,30)
InChIKeyFHFZKDIYLKMADL-UHFFFAOYSA-N
XLogP3.28
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 6-[[(2,4-difluorophenyl)methyl-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55542836
ethyl (4R)-6-[[benzyl(methyl)amino]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51607719
ethyl 6-[[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55365235
ethyl 4-(4-methoxyphenyl)-6-[(N-methylanilino)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18196215
ethyl 4-(4-methoxyphenyl)-6-[[methyl(oxolan-2-ylmethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55828264
ethyl 4-(4-methoxyphenyl)-6-[[1-(4-methoxyphenyl)ethyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55552321
ethyl 6-[[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24565642
ethyl 6-[[1,3-benzodioxol-5-ylmethyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 5303739
ethyl 6-[[1,3-benzodioxol-5-ylmethyl-(3-fluorobenzoyl)amino]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 5303497
methyl (4R)-6-[[benzyl(methyl)amino]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181374
ethyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylphenyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1258460
ethyl 4-(4-methoxyphenyl)-6-(2-methylbutanoyloxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55517547

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[(2,4-difluorophenyl)methyl-methylamino]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[[(2,4-difluorophenyl)methyl-methylamino]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 55542556) is ethyl 6-[[(2,4-difluorophenyl)methyl-methylamino]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[[(2,4-difluorophenyl)methyl-methylamino]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[[(2,4-difluorophenyl)methyl-methylamino]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN(C)Cc2ccc(F)cc2F)NC(=O)NC1c1ccc(OC)cc1.
What is the InChIKey of ethyl 6-[[(2,4-difluorophenyl)methyl-methylamino]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is FHFZKDIYLKMADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O4/c1-4-32-22(29)20-19(13-28(2)12-15-5-8-16(24)11-18(15)25)26-23(30)27-21(20)14-6-9-17(31-3)10-7-14/h5-11,21H,4,12-13H2,1-3H3,(H2,26,27,30).
What are the key properties of ethyl 6-[[(2,4-difluorophenyl)methyl-methylamino]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[[(2,4-difluorophenyl)methyl-methylamino]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 445.47 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[(2,4-difluorophenyl)methyl-methylamino]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 55542556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).