1-[[1-[2-[4-(methylamino)butyliodanuidyl]ethyl]-2-oxo-3-pyridinyl]methyl]-1,3-diazinane-2,4-dione

C17H26IN4O3- — CID 165116622

IUPAC1-[[1-[2-[4-(methylamino)butyliodanuidyl]ethyl]-2-oxo-3-pyridinyl]methyl]-1,3-diazinane-2,4-dione
SMILESCNCCCC[I-]CCn1cccc(CN2CCC(=O)NC2=O)c1=O
InChIInChI=1S/C17H26IN4O3/c1-19-9-3-2-7-18-8-12-21-10-4-5-14(16(21)24)13-22-11-6-15(23)20-17(22)25/h4-5,10,19H,2-3,6-9,11-13H2,1H3,(H,20,23,25)/q-1
InChIKeyGYPUXPNLCSKEEO-UHFFFAOYSA-N
MW461.32 g/mol
LogP-2.62
Rot. Bonds10

About 1-[[1-[2-[4-(methylamino)butyliodanuidyl]ethyl]-2-oxo-3-pyridinyl]methyl]-1,3-diazinane-2,4-dione

1-[[1-[2-[4-(methylamino)butyliodanuidyl]ethyl]-2-oxo-3-pyridinyl]methyl]-1,3-diazinane-2,4-dione (PubChem CID 165116622) has the molecular formula C17H26IN4O3- and a molecular weight of 461.32 g/mol. Its IUPAC name is 1-[[1-[2-[4-(methylamino)butyliodanuidyl]ethyl]-2-oxo-3-pyridinyl]methyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[[1-[2-[4-(methylamino)butyliodanuidyl]ethyl]-2-oxo-3-pyridinyl]methyl]-1,3-diazinane-2,4-dione
PubChem CID165116622
Molecular FormulaC17H26IN4O3-
Molecular Weight461.32 g/mol
Exact Mass461.11
IUPAC Name1-[[1-[2-[4-(methylamino)butyliodanuidyl]ethyl]-2-oxo-3-pyridinyl]methyl]-1,3-diazinane-2,4-dione
SMILESCNCCCC[I-]CCn1cccc(CN2CCC(=O)NC2=O)c1=O
InChIInChI=1S/C17H26IN4O3/c1-19-9-3-2-7-18-8-12-21-10-4-5-14(16(21)24)13-22-11-6-15(23)20-17(22)25/h4-5,10,19H,2-3,6-9,11-13H2,1H3,(H,20,23,25)/q-1
InChIKeyGYPUXPNLCSKEEO-UHFFFAOYSA-N
XLogP-2.62
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.32
LogP ≤ 5-2.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[2-[4-(methylamino)butyliodanuidyl]ethyl]-2-oxo-3-pyridinyl]methyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[[1-[2-[4-(methylamino)butyliodanuidyl]ethyl]-2-oxo-3-pyridinyl]methyl]-1,3-diazinane-2,4-dione (CID 165116622) is 1-[[1-[2-[4-(methylamino)butyliodanuidyl]ethyl]-2-oxo-3-pyridinyl]methyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[[1-[2-[4-(methylamino)butyliodanuidyl]ethyl]-2-oxo-3-pyridinyl]methyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[[1-[2-[4-(methylamino)butyliodanuidyl]ethyl]-2-oxo-3-pyridinyl]methyl]-1,3-diazinane-2,4-dione is CNCCCC[I-]CCn1cccc(CN2CCC(=O)NC2=O)c1=O.
What is the InChIKey of 1-[[1-[2-[4-(methylamino)butyliodanuidyl]ethyl]-2-oxo-3-pyridinyl]methyl]-1,3-diazinane-2,4-dione?
The InChIKey is GYPUXPNLCSKEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26IN4O3/c1-19-9-3-2-7-18-8-12-21-10-4-5-14(16(21)24)13-22-11-6-15(23)20-17(22)25/h4-5,10,19H,2-3,6-9,11-13H2,1H3,(H,20,23,25)/q-1.
What are the key properties of 1-[[1-[2-[4-(methylamino)butyliodanuidyl]ethyl]-2-oxo-3-pyridinyl]methyl]-1,3-diazinane-2,4-dione?
1-[[1-[2-[4-(methylamino)butyliodanuidyl]ethyl]-2-oxo-3-pyridinyl]methyl]-1,3-diazinane-2,4-dione has a molecular weight of 461.32 g/mol, XLogP of -2.62, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[2-[4-(methylamino)butyliodanuidyl]ethyl]-2-oxo-3-pyridinyl]methyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 165116622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).