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

C20H30N3O5+ — CID 9058192

IUPAC(3,4-dimethoxyphenyl)methyl-[[(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium
SMILESCCOC(=O)C1=C(C[NH+](C)Cc2ccc(OC)c(OC)c2)NC(=O)N[C@H]1CC
InChIInChI=1S/C20H29N3O5/c1-6-14-18(19(24)28-7-2)15(22-20(25)21-14)12-23(3)11-13-8-9-16(26-4)17(10-13)27-5/h8-10,14H,6-7,11-12H2,1-5H3,(H2,21,22,25)/p+1/t14-/m0/s1
InChIKeyWSYPRPCIJOIUBJ-AWEZNQCLSA-O
MW392.48 g/mol
LogP0.63
Rot. Bonds9

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

(3,4-dimethoxyphenyl)methyl-[[(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium (PubChem CID 9058192) has the molecular formula C20H30N3O5+ and a molecular weight of 392.48 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)methyl-[[(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)methyl-[[(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium
PubChem CID9058192
Molecular FormulaC20H30N3O5+
Molecular Weight392.48 g/mol
Exact Mass392.22
IUPAC Name(3,4-dimethoxyphenyl)methyl-[[(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium
SMILESCCOC(=O)C1=C(C[NH+](C)Cc2ccc(OC)c(OC)c2)NC(=O)N[C@H]1CC
InChIInChI=1S/C20H29N3O5/c1-6-14-18(19(24)28-7-2)15(22-20(25)21-14)12-23(3)11-13-8-9-16(26-4)17(10-13)27-5/h8-10,14H,6-7,11-12H2,1-5H3,(H2,21,22,25)/p+1/t14-/m0/s1
InChIKeyWSYPRPCIJOIUBJ-AWEZNQCLSA-O
XLogP0.63
TPSA90.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

[(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-[(3-methoxyphenyl)methyl]-methylazanium
CID 8780617
(5-chloro-2-methoxyphenyl)methyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium
CID 9136909
(4-chlorophenyl)methyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium
CID 9040675
[(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9124201
ethyl (4R)-6-[[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8798192
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
2-(4-chlorophenoxy)ethyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium
CID 9252257
ethyl (4S)-6-[[2-(5-chloro-2-methoxyphenyl)acetyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8616137
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-[(3-methoxy-4-prop-2-enoxybenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18123442
ethyl (4R)-4-ethyl-6-[[2-(4-hydroxyphenyl)acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8672074

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)methyl-[[(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium?
The IUPAC name of (3,4-dimethoxyphenyl)methyl-[[(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium (CID 9058192) is (3,4-dimethoxyphenyl)methyl-[[(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium.
What is the SMILES notation for (3,4-dimethoxyphenyl)methyl-[[(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium?
The canonical SMILES for (3,4-dimethoxyphenyl)methyl-[[(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium is CCOC(=O)C1=C(C[NH+](C)Cc2ccc(OC)c(OC)c2)NC(=O)N[C@H]1CC.
What is the InChIKey of (3,4-dimethoxyphenyl)methyl-[[(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium?
The InChIKey is WSYPRPCIJOIUBJ-AWEZNQCLSA-O. The full InChI is InChI=1S/C20H29N3O5/c1-6-14-18(19(24)28-7-2)15(22-20(25)21-14)12-23(3)11-13-8-9-16(26-4)17(10-13)27-5/h8-10,14H,6-7,11-12H2,1-5H3,(H2,21,22,25)/p+1/t14-/m0/s1.
What are the key properties of (3,4-dimethoxyphenyl)methyl-[[(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium?
(3,4-dimethoxyphenyl)methyl-[[(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium has a molecular weight of 392.48 g/mol, XLogP of 0.63, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)methyl-[[(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium is sourced from PubChem (CID 9058192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).