2-(4-chlorophenoxy)ethyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium

C19H27ClN3O4+ — CID 9252257

IUPAC2-(4-chlorophenoxy)ethyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium
SMILESCCOC(=O)C1=C(C[NH+](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)/p+1/t15-/m1/s1
InChIKeyMGGJIGKQYJWQCT-OAHLLOKOSA-O
MW396.90 g/mol
LogP1.14
Rot. Bonds9

About 2-(4-chlorophenoxy)ethyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium

2-(4-chlorophenoxy)ethyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium (PubChem CID 9252257) has the molecular formula C19H27ClN3O4+ and a molecular weight of 396.90 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)ethyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium.

Molecular Properties

Compound Name2-(4-chlorophenoxy)ethyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium
PubChem CID9252257
Molecular FormulaC19H27ClN3O4+
Molecular Weight396.90 g/mol
Exact Mass396.17
IUPAC Name2-(4-chlorophenoxy)ethyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium
SMILESCCOC(=O)C1=C(C[NH+](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)/p+1/t15-/m1/s1
InChIKeyMGGJIGKQYJWQCT-OAHLLOKOSA-O
XLogP1.14
TPSA81.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-(4-chlorophenoxy)ethyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium with MolForge

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Related Compounds

(4-chlorophenyl)methyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium
CID 9040675
ethyl (4R)-6-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9252258
ethyl (4S)-6-[[2-(4-chlorophenoxy)acetyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8579548
(5-chloro-2-methoxyphenyl)methyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium
CID 9136909
[(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9124201
[(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-[(3-methoxyphenyl)methyl]-methylazanium
CID 8780617
(3,4-dimethoxyphenyl)methyl-[[(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium
CID 9058192
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
ethyl (4R)-6-[(5-chloro-2-hydroxybenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8604227
ethyl (4S)-6-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9307537
ethyl (4S)-6-[(4-bromobenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7783545

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)ethyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium?
The IUPAC name of 2-(4-chlorophenoxy)ethyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium (CID 9252257) is 2-(4-chlorophenoxy)ethyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium.
What is the SMILES notation for 2-(4-chlorophenoxy)ethyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium?
The canonical SMILES for 2-(4-chlorophenoxy)ethyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium is CCOC(=O)C1=C(C[NH+](C)CCOc2ccc(Cl)cc2)NC(=O)N[C@@H]1CC.
What is the InChIKey of 2-(4-chlorophenoxy)ethyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium?
The InChIKey is MGGJIGKQYJWQCT-OAHLLOKOSA-O. 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)/p+1/t15-/m1/s1.
What are the key properties of 2-(4-chlorophenoxy)ethyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium?
2-(4-chlorophenoxy)ethyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium has a molecular weight of 396.90 g/mol, XLogP of 1.14, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)ethyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium is sourced from PubChem (CID 9252257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).