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

C19H26ClN3O4 — CID 9252258

IUPACethyl (4R)-6-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(C)CCOc2ccc(Cl)cc2)NC(=O)N[C@@H]1CC
InChIInChI=1S/C19H26ClN3O4/c1-4-15-17(18(24)26-5-2)16(22-19(25)21-15)12-23(3)10-11-27-14-8-6-13(20)7-9-14/h6-9,15H,4-5,10-12H2,1-3H3,(H2,21,22,25)/t15-/m1/s1
InChIKeyMGGJIGKQYJWQCT-OAHLLOKOSA-N
MW395.89 g/mol
LogP2.56
Rot. Bonds9

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

ethyl (4R)-6-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 9252258) has the molecular formula C19H26ClN3O4 and a molecular weight of 395.89 g/mol. Its IUPAC name is ethyl (4R)-6-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID9252258
Molecular FormulaC19H26ClN3O4
Molecular Weight395.89 g/mol
Exact Mass395.16
IUPAC Nameethyl (4R)-6-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(C)CCOc2ccc(Cl)cc2)NC(=O)N[C@@H]1CC
InChIInChI=1S/C19H26ClN3O4/c1-4-15-17(18(24)26-5-2)16(22-19(25)21-15)12-23(3)10-11-27-14-8-6-13(20)7-9-14/h6-9,15H,4-5,10-12H2,1-3H3,(H2,21,22,25)/t15-/m1/s1
InChIKeyMGGJIGKQYJWQCT-OAHLLOKOSA-N
XLogP2.56
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

2-(4-chlorophenoxy)ethyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium
CID 9252257
ethyl (4S)-4-ethyl-6-[[2-(2-fluorophenoxy)ethyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 31749086
ethyl (4S)-6-[[2-(4-chlorophenoxy)acetyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8579548
ethyl (4S)-6-[[(5-chloro-2-methoxyphenyl)methyl-methylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9136912
ethyl (4S)-4-ethyl-6-[[methyl(naphthalen-2-ylmethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9261435
ethyl (4R)-4-ethyl-6-[[(3-fluorophenyl)methyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8908961
(4-chlorophenyl)methyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium
CID 9040675
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 6-(aminomethyl)-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 71682288
ethyl (4S)-6-[[1-(4-chlorophenyl)cyclopropanecarbonyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8589404
ethyl (4S)-6-[(2,4-dichlorobenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7862997

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-6-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 9252258) is ethyl (4R)-6-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-6-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-6-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN(C)CCOc2ccc(Cl)cc2)NC(=O)N[C@@H]1CC.
What is the InChIKey of ethyl (4R)-6-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is MGGJIGKQYJWQCT-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H26ClN3O4/c1-4-15-17(18(24)26-5-2)16(22-19(25)21-15)12-23(3)10-11-27-14-8-6-13(20)7-9-14/h6-9,15H,4-5,10-12H2,1-3H3,(H2,21,22,25)/t15-/m1/s1.
What are the key properties of ethyl (4R)-6-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-6-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 395.89 g/mol, XLogP of 2.56, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 9252258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).