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

C20H21F2N3O4 — CID 55542836

IUPACethyl 6-[[(2,4-difluorophenyl)methyl-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(C)Cc2ccc(F)cc2F)NC(=O)NC1c1ccco1
InChIInChI=1S/C20H21F2N3O4/c1-3-28-19(26)17-15(23-20(27)24-18(17)16-5-4-8-29-16)11-25(2)10-12-6-7-13(21)9-14(12)22/h4-9,18H,3,10-11H2,1-2H3,(H2,23,24,27)
InChIKeyZDWHTNCHLVKHTB-UHFFFAOYSA-N
MW405.40 g/mol
LogP2.86
Rot. Bonds7

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

ethyl 6-[[(2,4-difluorophenyl)methyl-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 55542836) has the molecular formula C20H21F2N3O4 and a molecular weight of 405.40 g/mol. Its IUPAC name is ethyl 6-[[(2,4-difluorophenyl)methyl-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[(2,4-difluorophenyl)methyl-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID55542836
Molecular FormulaC20H21F2N3O4
Molecular Weight405.40 g/mol
Exact Mass405.15
IUPAC Nameethyl 6-[[(2,4-difluorophenyl)methyl-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(C)Cc2ccc(F)cc2F)NC(=O)NC1c1ccco1
InChIInChI=1S/C20H21F2N3O4/c1-3-28-19(26)17-15(23-20(27)24-18(17)16-5-4-8-29-16)11-25(2)10-12-6-7-13(21)9-14(12)22/h4-9,18H,3,10-11H2,1-2H3,(H2,23,24,27)
InChIKeyZDWHTNCHLVKHTB-UHFFFAOYSA-N
XLogP2.86
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (4S)-6-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8695052
ethyl (4S)-6-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8695046
ethyl 6-[[(2,4-difluorophenyl)methyl-methylamino]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55542556
ethyl (4R)-4-(furan-2-yl)-6-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8810310
ethyl (4R)-6-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 39983716
ethyl 6-[(3-fluorobenzoyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55396998
ethyl 6-[(N-ethylanilino)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55437835
ethyl (4R)-6-[[benzyl(methyl)amino]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51607719
ethyl 4-(furan-2-yl)-6-[[[2-(3-methoxypropylamino)-2-oxoethyl]-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55445545
ethyl 6-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46573644
[2-(dimethylamino)-2-oxoethyl]-[[(4R)-5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium
CID 8695047
ethyl 6-[[cyclopropyl(1-cyclopropylethyl)amino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46444140

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[(2,4-difluorophenyl)methyl-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[[(2,4-difluorophenyl)methyl-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 55542836) is ethyl 6-[[(2,4-difluorophenyl)methyl-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[[(2,4-difluorophenyl)methyl-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[[(2,4-difluorophenyl)methyl-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN(C)Cc2ccc(F)cc2F)NC(=O)NC1c1ccco1.
What is the InChIKey of ethyl 6-[[(2,4-difluorophenyl)methyl-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ZDWHTNCHLVKHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O4/c1-3-28-19(26)17-15(23-20(27)24-18(17)16-5-4-8-29-16)11-25(2)10-12-6-7-13(21)9-14(12)22/h4-9,18H,3,10-11H2,1-2H3,(H2,23,24,27).
What are the key properties of ethyl 6-[[(2,4-difluorophenyl)methyl-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[[(2,4-difluorophenyl)methyl-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 405.40 g/mol, XLogP of 2.86, 7 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-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 55542836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).