[3-[6-(5-amino-2,4-dioxo-1H-pyrimidin-3-yl)-2-ethyl-5-methylhexyl]-1,1,3-trimethyl-2,4-dioxopyrimidine-1,3-diium-5-yl]-trimethylazanium

C23H41N6O4+3 — CID 170533490

IUPAC[3-[6-(5-amino-2,4-dioxo-1H-pyrimidin-3-yl)-2-ethyl-5-methylhexyl]-1,1,3-trimethyl-2,4-dioxopyrimidine-1,3-diium-5-yl]-trimethylazanium
SMILESCCC(CCC(C)Cn1c(=O)[nH]cc(N)c1=O)C[N+]1(C)C(=O)C([N+](C)(C)C)=C[N+](C)(C)C1=O
InChIInChI=1S/C23H40N6O4/c1-9-17(11-10-16(2)13-26-20(30)18(24)12-25-22(26)32)14-29(8)21(31)19(27(3,4)5)15-28(6,7)23(29)33/h12,15-17H,9-11,13-14,24H2,1-8H3/q+2/p+1
InChIKeyXVWLFKNEMLZFCT-UHFFFAOYSA-O
MW465.62 g/mol
LogP1.29
Rot. Bonds9

About [3-[6-(5-amino-2,4-dioxo-1H-pyrimidin-3-yl)-2-ethyl-5-methylhexyl]-1,1,3-trimethyl-2,4-dioxopyrimidine-1,3-diium-5-yl]-trimethylazanium

[3-[6-(5-amino-2,4-dioxo-1H-pyrimidin-3-yl)-2-ethyl-5-methylhexyl]-1,1,3-trimethyl-2,4-dioxopyrimidine-1,3-diium-5-yl]-trimethylazanium (PubChem CID 170533490) has the molecular formula C23H41N6O4+3 and a molecular weight of 465.62 g/mol. Its IUPAC name is [3-[6-(5-amino-2,4-dioxo-1H-pyrimidin-3-yl)-2-ethyl-5-methylhexyl]-1,1,3-trimethyl-2,4-dioxopyrimidine-1,3-diium-5-yl]-trimethylazanium.

Molecular Properties

Compound Name[3-[6-(5-amino-2,4-dioxo-1H-pyrimidin-3-yl)-2-ethyl-5-methylhexyl]-1,1,3-trimethyl-2,4-dioxopyrimidine-1,3-diium-5-yl]-trimethylazanium
PubChem CID170533490
Molecular FormulaC23H41N6O4+3
Molecular Weight465.62 g/mol
Exact Mass465.32
IUPAC Name[3-[6-(5-amino-2,4-dioxo-1H-pyrimidin-3-yl)-2-ethyl-5-methylhexyl]-1,1,3-trimethyl-2,4-dioxopyrimidine-1,3-diium-5-yl]-trimethylazanium
SMILESCCC(CCC(C)Cn1c(=O)[nH]cc(N)c1=O)C[N+]1(C)C(=O)C([N+](C)(C)C)=C[N+](C)(C)C1=O
InChIInChI=1S/C23H40N6O4/c1-9-17(11-10-16(2)13-26-20(30)18(24)12-25-22(26)32)14-29(8)21(31)19(27(3,4)5)15-28(6,7)23(29)33/h12,15-17H,9-11,13-14,24H2,1-8H3/q+2/p+1
InChIKeyXVWLFKNEMLZFCT-UHFFFAOYSA-O
XLogP1.29
TPSA115.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [3-[6-(5-amino-2,4-dioxo-1H-pyrimidin-3-yl)-2-ethyl-5-methylhexyl]-1,1,3-trimethyl-2,4-dioxopyrimidine-1,3-diium-5-yl]-trimethylazanium with MolForge

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Related Compounds

UK 25
CID 131792
N-(2,4-dioxo-1H-pyrimidin-5-yl)-2-propylpentanamide
CID 977883
5-fluoro-2,4-dioxo-N-[12-[[2-(2-propylpentanoylamino)acetyl]amino]dodecyl]pyrimidine-1-carboxamide
CID 14997853
5-fluoro-2,4-dioxo-N-[4-[[2-(2-propylpentanoylamino)acetyl]amino]cyclohexyl]pyrimidine-1-carboxamide
CID 14997854
5-fluoro-2,4-dioxo-N-[5-[[2-(2-propylpentanoylamino)acetyl]amino]pentyl]pyrimidine-1-carboxamide
CID 14997855
5-(4,4-dimethyl-2-propylpiperidin-1-yl)-1H-pyrimidine-2,4-dione
CID 3154244
6-Amino-5-(6-methylheptan-2-ylamino)-1-propylpyrimidine-2,4-dione
CID 4878520
5-(4-methylpiperidin-1-yl)-1H-pyrimidine-2,4-dione
CID 17275060
5-Amino-1,3-bis(cyclohexylmethyl)pyrimidine-2,4-dione
CID 19071298
6-amino-1-methyl-5-{[(trans-4-methylcyclohexyl)methyl]amino}pyrimidine-2,4(1H,3H)-dione
CID 55139426
6-Amino-5-(cyclohexylmethylamino)-1-methylpyrimidine-2,4-dione
CID 60649220
2-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)amino]-N-[(1,3-dimethylcyclooctyl)methyl]acetamide
CID 68070954

Frequently Asked Questions

What is the IUPAC name of [3-[6-(5-amino-2,4-dioxo-1H-pyrimidin-3-yl)-2-ethyl-5-methylhexyl]-1,1,3-trimethyl-2,4-dioxopyrimidine-1,3-diium-5-yl]-trimethylazanium?
The IUPAC name of [3-[6-(5-amino-2,4-dioxo-1H-pyrimidin-3-yl)-2-ethyl-5-methylhexyl]-1,1,3-trimethyl-2,4-dioxopyrimidine-1,3-diium-5-yl]-trimethylazanium (CID 170533490) is [3-[6-(5-amino-2,4-dioxo-1H-pyrimidin-3-yl)-2-ethyl-5-methylhexyl]-1,1,3-trimethyl-2,4-dioxopyrimidine-1,3-diium-5-yl]-trimethylazanium.
What is the SMILES notation for [3-[6-(5-amino-2,4-dioxo-1H-pyrimidin-3-yl)-2-ethyl-5-methylhexyl]-1,1,3-trimethyl-2,4-dioxopyrimidine-1,3-diium-5-yl]-trimethylazanium?
The canonical SMILES for [3-[6-(5-amino-2,4-dioxo-1H-pyrimidin-3-yl)-2-ethyl-5-methylhexyl]-1,1,3-trimethyl-2,4-dioxopyrimidine-1,3-diium-5-yl]-trimethylazanium is CCC(CCC(C)Cn1c(=O)[nH]cc(N)c1=O)C[N+]1(C)C(=O)C([N+](C)(C)C)=C[N+](C)(C)C1=O.
What is the InChIKey of [3-[6-(5-amino-2,4-dioxo-1H-pyrimidin-3-yl)-2-ethyl-5-methylhexyl]-1,1,3-trimethyl-2,4-dioxopyrimidine-1,3-diium-5-yl]-trimethylazanium?
The InChIKey is XVWLFKNEMLZFCT-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H40N6O4/c1-9-17(11-10-16(2)13-26-20(30)18(24)12-25-22(26)32)14-29(8)21(31)19(27(3,4)5)15-28(6,7)23(29)33/h12,15-17H,9-11,13-14,24H2,1-8H3/q+2/p+1.
What are the key properties of [3-[6-(5-amino-2,4-dioxo-1H-pyrimidin-3-yl)-2-ethyl-5-methylhexyl]-1,1,3-trimethyl-2,4-dioxopyrimidine-1,3-diium-5-yl]-trimethylazanium?
[3-[6-(5-amino-2,4-dioxo-1H-pyrimidin-3-yl)-2-ethyl-5-methylhexyl]-1,1,3-trimethyl-2,4-dioxopyrimidine-1,3-diium-5-yl]-trimethylazanium has a molecular weight of 465.62 g/mol, XLogP of 1.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-(5-amino-2,4-dioxo-1H-pyrimidin-3-yl)-2-ethyl-5-methylhexyl]-1,1,3-trimethyl-2,4-dioxopyrimidine-1,3-diium-5-yl]-trimethylazanium is sourced from PubChem (CID 170533490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).