N-(4-amino-1-ethyl-2,6-dioxo-3-propylpyrimidin-3-ium-5-ylidene)acetamide

C11H17N4O3+ — CID 76852022

IUPACN-(4-amino-1-ethyl-2,6-dioxo-3-propylpyrimidin-3-ium-5-ylidene)acetamide
SMILESCCC[N+]1=C(N)/C(=N/C(C)=O)C(=O)N(CC)C1=O
InChIInChI=1S/C11H16N4O3/c1-4-6-15-9(12)8(13-7(3)16)10(17)14(5-2)11(15)18/h12H,4-6H2,1-3H3/p+1/b13-8-
InChIKeyLCICVUFTXPFTDH-JYRVWZFOSA-O
MW253.28 g/mol
LogP-0.26
Rot. Bonds3

About N-(4-amino-1-ethyl-2,6-dioxo-3-propylpyrimidin-3-ium-5-ylidene)acetamide

N-(4-amino-1-ethyl-2,6-dioxo-3-propylpyrimidin-3-ium-5-ylidene)acetamide (PubChem CID 76852022) has the molecular formula C11H17N4O3+ and a molecular weight of 253.28 g/mol. Its IUPAC name is N-(4-amino-1-ethyl-2,6-dioxo-3-propylpyrimidin-3-ium-5-ylidene)acetamide.

Molecular Properties

Compound NameN-(4-amino-1-ethyl-2,6-dioxo-3-propylpyrimidin-3-ium-5-ylidene)acetamide
PubChem CID76852022
Molecular FormulaC11H17N4O3+
Molecular Weight253.28 g/mol
Exact Mass253.13
IUPAC NameN-(4-amino-1-ethyl-2,6-dioxo-3-propylpyrimidin-3-ium-5-ylidene)acetamide
SMILESCCC[N+]1=C(N)/C(=N/C(C)=O)C(=O)N(CC)C1=O
InChIInChI=1S/C11H16N4O3/c1-4-6-15-9(12)8(13-7(3)16)10(17)14(5-2)11(15)18/h12H,4-6H2,1-3H3/p+1/b13-8-
InChIKeyLCICVUFTXPFTDH-JYRVWZFOSA-O
XLogP-0.26
TPSA95.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Dimethylpropylxanthine
CID 129735825
1,8-Dipropylpurine-2,6-dione
CID 18936627
6-amino-3-[2-(dimethylamino)ethyl]-5H-pyrimidine-2,4-dione
CID 57732949
6-amino-3-propyl-5H-pyrimidine-2,4-dione
CID 57732954
9-Butylpurine-2,6,8-trione
CID 70402910
1-Propylpurine-2,6-dione
CID 70421029
1-Propan-2-ylpurine-2,6-dione
CID 18755244
1,3-Dipropylpurin-3-ium-2,6-dione
CID 45039100
N-(4-amino-1-methyl-2,6-dioxopyrimidin-5-ylidene)acetamide;hydrate
CID 71303636
N-(4-amino-1-methyl-2,6-dioxopyrimidin-5-ylidene)acetamide
CID 71303637
1,3-Dibutylpurin-3-ium-2,6-dione
CID 71650856
N-(6-Amino-1,3-diisobutyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)acetamide
CID 72729970

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-1-ethyl-2,6-dioxo-3-propylpyrimidin-3-ium-5-ylidene)acetamide?
The IUPAC name of N-(4-amino-1-ethyl-2,6-dioxo-3-propylpyrimidin-3-ium-5-ylidene)acetamide (CID 76852022) is N-(4-amino-1-ethyl-2,6-dioxo-3-propylpyrimidin-3-ium-5-ylidene)acetamide.
What is the SMILES notation for N-(4-amino-1-ethyl-2,6-dioxo-3-propylpyrimidin-3-ium-5-ylidene)acetamide?
The canonical SMILES for N-(4-amino-1-ethyl-2,6-dioxo-3-propylpyrimidin-3-ium-5-ylidene)acetamide is CCC[N+]1=C(N)/C(=N/C(C)=O)C(=O)N(CC)C1=O.
What is the InChIKey of N-(4-amino-1-ethyl-2,6-dioxo-3-propylpyrimidin-3-ium-5-ylidene)acetamide?
The InChIKey is LCICVUFTXPFTDH-JYRVWZFOSA-O. The full InChI is InChI=1S/C11H16N4O3/c1-4-6-15-9(12)8(13-7(3)16)10(17)14(5-2)11(15)18/h12H,4-6H2,1-3H3/p+1/b13-8-.
What are the key properties of N-(4-amino-1-ethyl-2,6-dioxo-3-propylpyrimidin-3-ium-5-ylidene)acetamide?
N-(4-amino-1-ethyl-2,6-dioxo-3-propylpyrimidin-3-ium-5-ylidene)acetamide has a molecular weight of 253.28 g/mol, XLogP of -0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-1-ethyl-2,6-dioxo-3-propylpyrimidin-3-ium-5-ylidene)acetamide is sourced from PubChem (CID 76852022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).