1-butyl-2-butylimino-1,3-diazinane-4,6-dione

C12H21N3O2 — CID 135454009

IUPAC1-butyl-2-butylimino-1,3-diazinane-4,6-dione
SMILESCCCC/N=C1\NC(=O)CC(=O)N1CCCC
InChIInChI=1S/C12H21N3O2/c1-3-5-7-13-12-14-10(16)9-11(17)15(12)8-6-4-2/h3-9H2,1-2H3,(H,13,14,16)
InChIKeyYEHSQTLBTKSZKJ-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.29
Rot. Bonds6

About 1-butyl-2-butylimino-1,3-diazinane-4,6-dione

1-butyl-2-butylimino-1,3-diazinane-4,6-dione (PubChem CID 135454009) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 1-butyl-2-butylimino-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-butyl-2-butylimino-1,3-diazinane-4,6-dione
PubChem CID135454009
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name1-butyl-2-butylimino-1,3-diazinane-4,6-dione
SMILESCCCC/N=C1\NC(=O)CC(=O)N1CCCC
InChIInChI=1S/C12H21N3O2/c1-3-5-7-13-12-14-10(16)9-11(17)15(12)8-6-4-2/h3-9H2,1-2H3,(H,13,14,16)
InChIKeyYEHSQTLBTKSZKJ-UHFFFAOYSA-N
XLogP1.29
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Sbb038952
CID 4736903
4,6(1H,5H)-Pyrimidinedione, 2-piperidino-
CID 3045889
Pyrimidine, 3,4,5,6-tetrahydro-3-methyl-2-methylamino-4-oxo-
CID 137198303
3-Fluoro-1,6,7,8-tetrahydropyrimido[1,2-a]pyrimidine-2,4-dione
CID 112640039
3-[[formamido-(4-methylpiperazin-1-yl)methylidene]amino]-N-methylpropanamide
CID 118617365
Ethane;1-propyl-1,3-diazinane-2,4,6-trione
CID 144763381
1-tert-butyl-1,3-diazinane-2,4-dione;1-tert-butyl-5,6-dihydro-4H-pyrimidin-2-amine
CID 162184816
1,1-Dibutyl-1,3-diazinan-1-ium-2,4,6-trione
CID 20064382
2-Methyl-1-(3-oxo-3-piperidin-1-ylpropyl)guanidine
CID 47091794
2-(4-methylpiperazin-1-yl)pyrimidine-4,6(1H,5H)-dione
CID 53215288
2-(4-ethylpiperazin-1-yl)pyrimidine-4,6(1H,5H)-dione
CID 53215289
5-Ethyl-2-(piperidin-1-yl)pyrimidine-4,6(1H,5H)-dione
CID 71397486

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-butylimino-1,3-diazinane-4,6-dione?
The IUPAC name of 1-butyl-2-butylimino-1,3-diazinane-4,6-dione (CID 135454009) is 1-butyl-2-butylimino-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-butyl-2-butylimino-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-butyl-2-butylimino-1,3-diazinane-4,6-dione is CCCC/N=C1\NC(=O)CC(=O)N1CCCC.
What is the InChIKey of 1-butyl-2-butylimino-1,3-diazinane-4,6-dione?
The InChIKey is YEHSQTLBTKSZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-3-5-7-13-12-14-10(16)9-11(17)15(12)8-6-4-2/h3-9H2,1-2H3,(H,13,14,16).
What are the key properties of 1-butyl-2-butylimino-1,3-diazinane-4,6-dione?
1-butyl-2-butylimino-1,3-diazinane-4,6-dione has a molecular weight of 239.32 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-butylimino-1,3-diazinane-4,6-dione is sourced from PubChem (CID 135454009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).