[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium

C26H33N4O5+ — CID 2500399

IUPAC[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
SMILESCCOc1ccc(C[NH+](C)CC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(CC)c2=O)cc1OC
InChIInChI=1S/C26H32N4O5/c1-5-29-25(32)23(24(27)30(26(29)33)16-18-10-8-7-9-11-18)20(31)17-28(3)15-19-12-13-21(35-6-2)22(14-19)34-4/h7-14H,5-6,15-17,27H2,1-4H3/p+1
InChIKeyHKIWMTBWDAKKCH-UHFFFAOYSA-O
MW481.57 g/mol
LogP0.97
Rot. Bonds11

About [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium

[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium (PubChem CID 2500399) has the molecular formula C26H33N4O5+ and a molecular weight of 481.57 g/mol. Its IUPAC name is [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
PubChem CID2500399
Molecular FormulaC26H33N4O5+
Molecular Weight481.57 g/mol
Exact Mass481.24
IUPAC Name[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
SMILESCCOc1ccc(C[NH+](C)CC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(CC)c2=O)cc1OC
InChIInChI=1S/C26H32N4O5/c1-5-29-25(32)23(24(27)30(26(29)33)16-18-10-8-7-9-11-18)20(31)17-28(3)15-19-12-13-21(35-6-2)22(14-19)34-4/h7-14H,5-6,15-17,27H2,1-4H3/p+1
InChIKeyHKIWMTBWDAKKCH-UHFFFAOYSA-O
XLogP0.97
TPSA109.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylazanium
CID 2457404
[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate
CID 55373950
[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium
CID 2699448
[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2-methoxyphenyl)acetate
CID 55373798
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 2477702
6-amino-1-benzyl-5-(2-benzylsulfanylacetyl)-3-ethylpyrimidine-2,4-dione
CID 8549023
6-amino-1-benzyl-3-ethyl-5-[2-(N-methylanilino)acetyl]pyrimidine-2,4-dione
CID 2685172
[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] pent-2-enoate
CID 55380062
6-amino-1-benzyl-5-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]-3-ethylpyrimidine-2,4-dione
CID 8931097
6-amino-1-benzyl-3-ethyl-5-[2-[2-(trifluoromethoxy)anilino]acetyl]pyrimidine-2,4-dione
CID 24615094
6-amino-1-benzyl-5-[2-[(4-tert-butylphenyl)methyl-methylamino]acetyl]-3-ethylpyrimidine-2,4-dione
CID 2115380
[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2,4-difluorobenzoate
CID 55372418

Frequently Asked Questions

What is the IUPAC name of [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium?
The IUPAC name of [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium (CID 2500399) is [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium.
What is the SMILES notation for [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium?
The canonical SMILES for [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium is CCOc1ccc(C[NH+](C)CC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(CC)c2=O)cc1OC.
What is the InChIKey of [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium?
The InChIKey is HKIWMTBWDAKKCH-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H32N4O5/c1-5-29-25(32)23(24(27)30(26(29)33)16-18-10-8-7-9-11-18)20(31)17-28(3)15-19-12-13-21(35-6-2)22(14-19)34-4/h7-14H,5-6,15-17,27H2,1-4H3/p+1.
What are the key properties of [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium?
[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium has a molecular weight of 481.57 g/mol, XLogP of 0.97, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium is sourced from PubChem (CID 2500399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).