5-[N-(azepan-1-yl)-C-ethylcarbonimidoyl]-1-butyl-6-hydroxypyrimidine-2,4-dione

C17H28N4O3 — CID 3709684

IUPAC5-[N-(azepan-1-yl)-C-ethylcarbonimidoyl]-1-butyl-6-hydroxypyrimidine-2,4-dione
SMILESCCCCn1c(O)c(C(CC)=NN2CCCCCC2)c(=O)[nH]c1=O
InChIInChI=1S/C17H28N4O3/c1-3-5-12-21-16(23)14(15(22)18-17(21)24)13(4-2)19-20-10-8-6-7-9-11-20/h23H,3-12H2,1-2H3,(H,18,22,24)
InChIKeyKZOKWUJQIWAEOP-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.03
Rot. Bonds6

About 5-[N-(azepan-1-yl)-C-ethylcarbonimidoyl]-1-butyl-6-hydroxypyrimidine-2,4-dione

5-[N-(azepan-1-yl)-C-ethylcarbonimidoyl]-1-butyl-6-hydroxypyrimidine-2,4-dione (PubChem CID 3709684) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is 5-[N-(azepan-1-yl)-C-ethylcarbonimidoyl]-1-butyl-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[N-(azepan-1-yl)-C-ethylcarbonimidoyl]-1-butyl-6-hydroxypyrimidine-2,4-dione
PubChem CID3709684
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name5-[N-(azepan-1-yl)-C-ethylcarbonimidoyl]-1-butyl-6-hydroxypyrimidine-2,4-dione
SMILESCCCCn1c(O)c(C(CC)=NN2CCCCCC2)c(=O)[nH]c1=O
InChIInChI=1S/C17H28N4O3/c1-3-5-12-21-16(23)14(15(22)18-17(21)24)13(4-2)19-20-10-8-6-7-9-11-20/h23H,3-12H2,1-2H3,(H,18,22,24)
InChIKeyKZOKWUJQIWAEOP-UHFFFAOYSA-N
XLogP2.03
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-5-(C-ethyl-N-piperidin-1-ylcarbonimidoyl)-6-hydroxypyrimidine-2,4-dione
CID 3749603
1-butyl-5-(C-ethyl-N-hexylcarbonimidoyl)-6-hydroxypyrimidine-2,4-dione
CID 3251903
1-cyclohexyl-5-[(E)-C-ethyl-N-piperidin-1-ylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione
CID 135821954
5-[N-(azepan-1-yl)-C-ethylcarbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 3345557
4-[1-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]benzoic acid
CID 4887883
1-cyclohexyl-5-[(E)-C-ethyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
CID 135493430
1-butyl-5-[N-(2,3-dihydro-1H-inden-5-yl)-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione
CID 3816435
1-butyl-5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
CID 3759292
1-butyl-5-[N-[2-(diethylamino)ethylamino]-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione
CID 3662259
5-[N-(1,3-benzodioxol-5-yl)-C-methylcarbonimidoyl]-1-butyl-6-hydroxypyrimidine-2,4-dione
CID 3708458
N-butyl-6-hydroxy-2,4-dioxo-1-propylpyrimidine-5-carboxamide
CID 66522821
6-hydroxy-5-methyl-1-octylpyrimidine-2,4-dione
CID 112601536

Frequently Asked Questions

What is the IUPAC name of 5-[N-(azepan-1-yl)-C-ethylcarbonimidoyl]-1-butyl-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 5-[N-(azepan-1-yl)-C-ethylcarbonimidoyl]-1-butyl-6-hydroxypyrimidine-2,4-dione (CID 3709684) is 5-[N-(azepan-1-yl)-C-ethylcarbonimidoyl]-1-butyl-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 5-[N-(azepan-1-yl)-C-ethylcarbonimidoyl]-1-butyl-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 5-[N-(azepan-1-yl)-C-ethylcarbonimidoyl]-1-butyl-6-hydroxypyrimidine-2,4-dione is CCCCn1c(O)c(C(CC)=NN2CCCCCC2)c(=O)[nH]c1=O.
What is the InChIKey of 5-[N-(azepan-1-yl)-C-ethylcarbonimidoyl]-1-butyl-6-hydroxypyrimidine-2,4-dione?
The InChIKey is KZOKWUJQIWAEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-3-5-12-21-16(23)14(15(22)18-17(21)24)13(4-2)19-20-10-8-6-7-9-11-20/h23H,3-12H2,1-2H3,(H,18,22,24).
What are the key properties of 5-[N-(azepan-1-yl)-C-ethylcarbonimidoyl]-1-butyl-6-hydroxypyrimidine-2,4-dione?
5-[N-(azepan-1-yl)-C-ethylcarbonimidoyl]-1-butyl-6-hydroxypyrimidine-2,4-dione has a molecular weight of 336.44 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[N-(azepan-1-yl)-C-ethylcarbonimidoyl]-1-butyl-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 3709684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).