5,6-diamino-1-butyl-3-methyl-5H-pyrimidin-1-ium-2,4-dione

C9H17N4O2+ — CID 71628297

IUPAC5,6-diamino-1-butyl-3-methyl-5H-pyrimidin-1-ium-2,4-dione
SMILESCCCC[N+]1=C(N)C(N)C(=O)N(C)C1=O
InChIInChI=1S/C9H16N4O2/c1-3-4-5-13-7(11)6(10)8(14)12(2)9(13)15/h6,11H,3-5,10H2,1-2H3/p+1
InChIKeyLZJZFPAFXSRCAD-UHFFFAOYSA-O
MW213.26 g/mol
LogP-0.92
Rot. Bonds3

About 5,6-diamino-1-butyl-3-methyl-5H-pyrimidin-1-ium-2,4-dione

5,6-diamino-1-butyl-3-methyl-5H-pyrimidin-1-ium-2,4-dione (PubChem CID 71628297) has the molecular formula C9H17N4O2+ and a molecular weight of 213.26 g/mol. Its IUPAC name is 5,6-diamino-1-butyl-3-methyl-5H-pyrimidin-1-ium-2,4-dione.

Molecular Properties

Compound Name5,6-diamino-1-butyl-3-methyl-5H-pyrimidin-1-ium-2,4-dione
PubChem CID71628297
Molecular FormulaC9H17N4O2+
Molecular Weight213.26 g/mol
Exact Mass213.13
IUPAC Name5,6-diamino-1-butyl-3-methyl-5H-pyrimidin-1-ium-2,4-dione
SMILESCCCC[N+]1=C(N)C(N)C(=O)N(C)C1=O
InChIInChI=1S/C9H16N4O2/c1-3-4-5-13-7(11)6(10)8(14)12(2)9(13)15/h6,11H,3-5,10H2,1-2H3/p+1
InChIKeyLZJZFPAFXSRCAD-UHFFFAOYSA-O
XLogP-0.92
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 5-0.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetylimino-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-yl)acetamide
CID 145918504
6-amino-3-[2-(dimethylamino)ethyl]-5H-pyrimidine-2,4-dione
CID 57732949
3-butyl-8-ethyl-1-methyl-5,7-dihydro-4H-purine-2,6-dione
CID 132198786
N-(4-amino-1-methyl-2,6-dioxo-5H-pyrimidin-5-yl)acetamide
CID 10307934
(5-Amino-1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-ylidene)-methylazanium
CID 71650988
8-amino-7-butyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 72741053
8-(butan-2-ylamino)-7-ethyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73327933
2-[1,3-dimethyl-8-(methylamino)-2,6-dioxo-5H-purin-7-ium-7-yl]-N-methylacetamide
CID 74526043
N-ethyl-2-[8-(ethylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide
CID 74776569
Butyl-(1,3-dimethyl-5-nitroso-2,6-dioxo-1,3-diazinan-4-ylidene)azanium
CID 75608240
7-(2-aminoethyl)-1,3-dimethyl-8-propyl-5H-purin-7-ium-2,6-dione;hydrochloride
CID 75609004
7-(2-aminoethyl)-1,3-dimethyl-8-propyl-5H-purin-7-ium-2,6-dione
CID 75609005

Frequently Asked Questions

What is the IUPAC name of 5,6-diamino-1-butyl-3-methyl-5H-pyrimidin-1-ium-2,4-dione?
The IUPAC name of 5,6-diamino-1-butyl-3-methyl-5H-pyrimidin-1-ium-2,4-dione (CID 71628297) is 5,6-diamino-1-butyl-3-methyl-5H-pyrimidin-1-ium-2,4-dione.
What is the SMILES notation for 5,6-diamino-1-butyl-3-methyl-5H-pyrimidin-1-ium-2,4-dione?
The canonical SMILES for 5,6-diamino-1-butyl-3-methyl-5H-pyrimidin-1-ium-2,4-dione is CCCC[N+]1=C(N)C(N)C(=O)N(C)C1=O.
What is the InChIKey of 5,6-diamino-1-butyl-3-methyl-5H-pyrimidin-1-ium-2,4-dione?
The InChIKey is LZJZFPAFXSRCAD-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H16N4O2/c1-3-4-5-13-7(11)6(10)8(14)12(2)9(13)15/h6,11H,3-5,10H2,1-2H3/p+1.
What are the key properties of 5,6-diamino-1-butyl-3-methyl-5H-pyrimidin-1-ium-2,4-dione?
5,6-diamino-1-butyl-3-methyl-5H-pyrimidin-1-ium-2,4-dione has a molecular weight of 213.26 g/mol, XLogP of -0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diamino-1-butyl-3-methyl-5H-pyrimidin-1-ium-2,4-dione is sourced from PubChem (CID 71628297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).