[(1S)-1-(2-chlorophenyl)ethyl]-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]azanium

C16H21ClN3O3+ — CID 8710360

IUPAC[(1S)-1-(2-chlorophenyl)ethyl]-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]azanium
SMILESCCOC(=O)C1=C(C[NH2+][C@@H](C)c2ccccc2Cl)NC(=O)NC1
InChIInChI=1S/C16H20ClN3O3/c1-3-23-15(21)12-8-19-16(22)20-14(12)9-18-10(2)11-6-4-5-7-13(11)17/h4-7,10,18H,3,8-9H2,1-2H3,(H2,19,20,22)/p+1/t10-/m0/s1
InChIKeyCUGWWDCOLJTPHH-JTQLQIEISA-O
MW338.82 g/mol
LogP1.09
Rot. Bonds6

About [(1S)-1-(2-chlorophenyl)ethyl]-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]azanium

[(1S)-1-(2-chlorophenyl)ethyl]-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]azanium (PubChem CID 8710360) has the molecular formula C16H21ClN3O3+ and a molecular weight of 338.82 g/mol. Its IUPAC name is [(1S)-1-(2-chlorophenyl)ethyl]-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(2-chlorophenyl)ethyl]-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]azanium
PubChem CID8710360
Molecular FormulaC16H21ClN3O3+
Molecular Weight338.82 g/mol
Exact Mass338.13
IUPAC Name[(1S)-1-(2-chlorophenyl)ethyl]-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]azanium
SMILESCCOC(=O)C1=C(C[NH2+][C@@H](C)c2ccccc2Cl)NC(=O)NC1
InChIInChI=1S/C16H20ClN3O3/c1-3-23-15(21)12-8-19-16(22)20-14(12)9-18-10(2)11-6-4-5-7-13(11)17/h4-7,10,18H,3,8-9H2,1-2H3,(H2,19,20,22)/p+1/t10-/m0/s1
InChIKeyCUGWWDCOLJTPHH-JTQLQIEISA-O
XLogP1.09
TPSA84.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.82
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [(1S)-1-(2-chlorophenyl)ethyl]-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-[[2-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 71891914
[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-[(1R)-1-naphthalen-1-ylethyl]azanium
CID 9396641
ethyl 2-oxo-6-[[[(S)-phenyl(thiophen-2-yl)methyl]amino]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 30014508
ethyl 6-[(2-chloro-5-methylphenoxy)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 38861333
ethyl 6-[[benzyl(ethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8547566
ethyl 6-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 33496326
ethyl 6-[(3-amino-2-methylpropyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 66227241
ethyl 6-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27763506
bis[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl] (E)-but-2-enedioate
CID 27922681
ethyl 6-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 29400345
ethyl 6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27920760
ethyl 6-[[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 33135665

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2-chlorophenyl)ethyl]-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]azanium?
The IUPAC name of [(1S)-1-(2-chlorophenyl)ethyl]-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]azanium (CID 8710360) is [(1S)-1-(2-chlorophenyl)ethyl]-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]azanium.
What is the SMILES notation for [(1S)-1-(2-chlorophenyl)ethyl]-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]azanium?
The canonical SMILES for [(1S)-1-(2-chlorophenyl)ethyl]-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]azanium is CCOC(=O)C1=C(C[NH2+][C@@H](C)c2ccccc2Cl)NC(=O)NC1.
What is the InChIKey of [(1S)-1-(2-chlorophenyl)ethyl]-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]azanium?
The InChIKey is CUGWWDCOLJTPHH-JTQLQIEISA-O. The full InChI is InChI=1S/C16H20ClN3O3/c1-3-23-15(21)12-8-19-16(22)20-14(12)9-18-10(2)11-6-4-5-7-13(11)17/h4-7,10,18H,3,8-9H2,1-2H3,(H2,19,20,22)/p+1/t10-/m0/s1.
What are the key properties of [(1S)-1-(2-chlorophenyl)ethyl]-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]azanium?
[(1S)-1-(2-chlorophenyl)ethyl]-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]azanium has a molecular weight of 338.82 g/mol, XLogP of 1.09, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2-chlorophenyl)ethyl]-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]azanium is sourced from PubChem (CID 8710360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).