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

C22H27N3O5 — CID 8695046

IUPACethyl (4S)-6-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(C)Cc2ccc(OCC)cc2)NC(=O)N[C@@H]1c1ccco1
InChIInChI=1S/C22H27N3O5/c1-4-28-16-10-8-15(9-11-16)13-25(3)14-17-19(21(26)29-5-2)20(24-22(27)23-17)18-7-6-12-30-18/h6-12,20H,4-5,13-14H2,1-3H3,(H2,23,24,27)/t20-/m1/s1
InChIKeyVXSDAWJTWXMIHS-HXUWFJFHSA-N
MW413.47 g/mol
LogP2.98
Rot. Bonds9

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

ethyl (4S)-6-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 8695046) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is ethyl (4S)-6-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID8695046
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Nameethyl (4S)-6-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(C)Cc2ccc(OCC)cc2)NC(=O)N[C@@H]1c1ccco1
InChIInChI=1S/C22H27N3O5/c1-4-28-16-10-8-15(9-11-16)13-25(3)14-17-19(21(26)29-5-2)20(24-22(27)23-17)18-7-6-12-30-18/h6-12,20H,4-5,13-14H2,1-3H3,(H2,23,24,27)/t20-/m1/s1
InChIKeyVXSDAWJTWXMIHS-HXUWFJFHSA-N
XLogP2.98
TPSA93.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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 (4S)-6-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8695052
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-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 39983716
ethyl 6-[[cyclopropyl-[(4-methylphenyl)methyl]amino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46595489
ethyl 6-[(N-ethylanilino)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55437835
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
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)-2-oxo-6-[[2-(4-propanoylphenoxy)acetyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46829165

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-6-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 8695046) is ethyl (4S)-6-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-6-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-6-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN(C)Cc2ccc(OCC)cc2)NC(=O)N[C@@H]1c1ccco1.
What is the InChIKey of ethyl (4S)-6-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is VXSDAWJTWXMIHS-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-4-28-16-10-8-15(9-11-16)13-25(3)14-17-19(21(26)29-5-2)20(24-22(27)23-17)18-7-6-12-30-18/h6-12,20H,4-5,13-14H2,1-3H3,(H2,23,24,27)/t20-/m1/s1.
What are the key properties of ethyl (4S)-6-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-6-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 413.47 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 8695046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).