1-butyl-5,5-diethyl-6-imino-1,3-diazinane-2,4-dione

C12H21N3O2 — CID 2834663

IUPAC1-butyl-5,5-diethyl-6-imino-1,3-diazinane-2,4-dione
SMILES[H]/N=C1\N(CCCC)C(=O)NC(=O)C1(CC)CC
InChIInChI=1S/C12H21N3O2/c1-4-7-8-15-9(13)12(5-2,6-3)10(16)14-11(15)17/h13H,4-8H2,1-3H3,(H,14,16,17)/b13-9-
InChIKeyHBCSPFFSJHXUQO-LCYFTJDESA-N
MW239.32 g/mol
LogP2.12
Rot. Bonds5

About 1-butyl-5,5-diethyl-6-imino-1,3-diazinane-2,4-dione

1-butyl-5,5-diethyl-6-imino-1,3-diazinane-2,4-dione (PubChem CID 2834663) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 1-butyl-5,5-diethyl-6-imino-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-butyl-5,5-diethyl-6-imino-1,3-diazinane-2,4-dione
PubChem CID2834663
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name1-butyl-5,5-diethyl-6-imino-1,3-diazinane-2,4-dione
SMILES[H]/N=C1\N(CCCC)C(=O)NC(=O)C1(CC)CC
InChIInChI=1S/C12H21N3O2/c1-4-7-8-15-9(13)12(5-2,6-3)10(16)14-11(15)17/h13H,4-8H2,1-3H3,(H,14,16,17)/b13-9-
InChIKeyHBCSPFFSJHXUQO-LCYFTJDESA-N
XLogP2.12
TPSA73.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,5-Diethyl-3-methyl-6-methylimino-hexahydro-pyrimidine-2,4-dione
CID 135408857
1-butyl-5,5-diethyl-6-iminodihydro-2,4(1H,3H)-pyrimidinedione hydrochloride
CID 2834662
2,4(1H,3H)-Pyrimidinedione, 5,5-diethyldihydro-6-imino-1-methyl-
CID 785092
Barbituric acid, 5,5-diethyl-1-(2,2-dimethylpropyl)-
CID 48430
5,5-Diethyl-6-imino-1,3-diazinane-2,4-dione
CID 145921276
N-n-Butylbarbital
CID 47143
1,5,5-Triethylpyrimidine-2,4,6(1h,3h,5h)-trione
CID 67747
5,5-Diethyl-1-propyl-1,3-diazinane-2,4,6-trione
CID 46481
5,5-dibutyl-6-imino-1-methyldihydro-2,4(1H,3H)-pyrimidinedione
CID 3108412
1-Butyl-5,5-diethyl-6-imino-1,3-diazinane-2,4-dione chloride
CID 53347137
6-Butylimino-5,5-diethyl-1,3-diazinane-2,4-dione
CID 136130355
5-Ethyl-6-imino-1-methyl-5-propyl-hexahydro-pyrimidine-2,4-dione
CID 593031

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5,5-diethyl-6-imino-1,3-diazinane-2,4-dione?
The IUPAC name of 1-butyl-5,5-diethyl-6-imino-1,3-diazinane-2,4-dione (CID 2834663) is 1-butyl-5,5-diethyl-6-imino-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-butyl-5,5-diethyl-6-imino-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-butyl-5,5-diethyl-6-imino-1,3-diazinane-2,4-dione is [H]/N=C1\N(CCCC)C(=O)NC(=O)C1(CC)CC.
What is the InChIKey of 1-butyl-5,5-diethyl-6-imino-1,3-diazinane-2,4-dione?
The InChIKey is HBCSPFFSJHXUQO-LCYFTJDESA-N. The full InChI is InChI=1S/C12H21N3O2/c1-4-7-8-15-9(13)12(5-2,6-3)10(16)14-11(15)17/h13H,4-8H2,1-3H3,(H,14,16,17)/b13-9-.
What are the key properties of 1-butyl-5,5-diethyl-6-imino-1,3-diazinane-2,4-dione?
1-butyl-5,5-diethyl-6-imino-1,3-diazinane-2,4-dione has a molecular weight of 239.32 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5,5-diethyl-6-imino-1,3-diazinane-2,4-dione is sourced from PubChem (CID 2834663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).