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

C19H26FN3O4 — CID 31749086

IUPACethyl (4S)-4-ethyl-6-[[2-(2-fluorophenoxy)ethyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(C)CCOc2ccccc2F)NC(=O)N[C@H]1CC
InChIInChI=1S/C19H26FN3O4/c1-4-14-17(18(24)26-5-2)15(22-19(25)21-14)12-23(3)10-11-27-16-9-7-6-8-13(16)20/h6-9,14H,4-5,10-12H2,1-3H3,(H2,21,22,25)/t14-/m0/s1
InChIKeyXRMACJQJGMTKPK-AWEZNQCLSA-N
MW379.43 g/mol
LogP2.04
Rot. Bonds9

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

ethyl (4S)-4-ethyl-6-[[2-(2-fluorophenoxy)ethyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 31749086) has the molecular formula C19H26FN3O4 and a molecular weight of 379.43 g/mol. Its IUPAC name is ethyl (4S)-4-ethyl-6-[[2-(2-fluorophenoxy)ethyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-ethyl-6-[[2-(2-fluorophenoxy)ethyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID31749086
Molecular FormulaC19H26FN3O4
Molecular Weight379.43 g/mol
Exact Mass379.19
IUPAC Nameethyl (4S)-4-ethyl-6-[[2-(2-fluorophenoxy)ethyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(C)CCOc2ccccc2F)NC(=O)N[C@H]1CC
InChIInChI=1S/C19H26FN3O4/c1-4-14-17(18(24)26-5-2)15(22-19(25)21-14)12-23(3)10-11-27-16-9-7-6-8-13(16)20/h6-9,14H,4-5,10-12H2,1-3H3,(H2,21,22,25)/t14-/m0/s1
InChIKeyXRMACJQJGMTKPK-AWEZNQCLSA-N
XLogP2.04
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl (4S)-4-ethyl-6-[[2-(2-fluorophenoxy)ethyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl (4R)-6-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9252258
ethyl (4R)-4-ethyl-6-[[(3-fluorophenyl)methyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8908961
ethyl (4S)-4-ethyl-6-[[methyl(naphthalen-2-ylmethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9261435
ethyl (4R)-6-[[benzyl(methyl)amino]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51607719
ethyl 4-ethyl-6-[[(2-methoxy-5-methylphenyl)methyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18088676
ethyl (4S)-4-ethyl-6-[[(2-methoxy-5-methylphenyl)methyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8805637
ethyl (4R)-6-[[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8798192
ethyl (4S)-6-[[(5-chloro-2-methoxyphenyl)methyl-methylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9136912
ethyl 4-ethyl-6-[[2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42899192
ethyl (4S)-6-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 25481776
ethyl (4R)-6-[[2-(2-fluorophenoxy)acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7842265
ethyl (4R)-4-ethyl-2-oxo-6-(quinolin-2-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7755166

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-ethyl-6-[[2-(2-fluorophenoxy)ethyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-4-ethyl-6-[[2-(2-fluorophenoxy)ethyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 31749086) is ethyl (4S)-4-ethyl-6-[[2-(2-fluorophenoxy)ethyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-4-ethyl-6-[[2-(2-fluorophenoxy)ethyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-4-ethyl-6-[[2-(2-fluorophenoxy)ethyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN(C)CCOc2ccccc2F)NC(=O)N[C@H]1CC.
What is the InChIKey of ethyl (4S)-4-ethyl-6-[[2-(2-fluorophenoxy)ethyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is XRMACJQJGMTKPK-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H26FN3O4/c1-4-14-17(18(24)26-5-2)15(22-19(25)21-14)12-23(3)10-11-27-16-9-7-6-8-13(16)20/h6-9,14H,4-5,10-12H2,1-3H3,(H2,21,22,25)/t14-/m0/s1.
What are the key properties of ethyl (4S)-4-ethyl-6-[[2-(2-fluorophenoxy)ethyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-4-ethyl-6-[[2-(2-fluorophenoxy)ethyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 379.43 g/mol, XLogP of 2.04, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-ethyl-6-[[2-(2-fluorophenoxy)ethyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 31749086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).