1-butyl-5-[(1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl)-pyridin-3-ylmethyl]-1,3-diazinane-2,4,6-trione

C22H27N5O6 — CID 10939426

IUPAC1-butyl-5-[(1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl)-pyridin-3-ylmethyl]-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(=O)NC(=O)C(C(c2cccnc2)C2C(=O)NC(=O)N(CCCC)C2=O)C1=O
InChIInChI=1S/C22H27N5O6/c1-3-5-10-26-19(30)15(17(28)24-21(26)32)14(13-8-7-9-23-12-13)16-18(29)25-22(33)27(20(16)31)11-6-4-2/h7-9,12,14-16H,3-6,10-11H2,1-2H3,(H,24,28,32)(H,25,29,33)
InChIKeyOOEXOIXMUBBCBW-UHFFFAOYSA-N
MW457.49 g/mol
LogP1.15
Rot. Bonds9

About 1-butyl-5-[(1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl)-pyridin-3-ylmethyl]-1,3-diazinane-2,4,6-trione

1-butyl-5-[(1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl)-pyridin-3-ylmethyl]-1,3-diazinane-2,4,6-trione (PubChem CID 10939426) has the molecular formula C22H27N5O6 and a molecular weight of 457.49 g/mol. Its IUPAC name is 1-butyl-5-[(1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl)-pyridin-3-ylmethyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-butyl-5-[(1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl)-pyridin-3-ylmethyl]-1,3-diazinane-2,4,6-trione
PubChem CID10939426
Molecular FormulaC22H27N5O6
Molecular Weight457.49 g/mol
Exact Mass457.20
IUPAC Name1-butyl-5-[(1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl)-pyridin-3-ylmethyl]-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(=O)NC(=O)C(C(c2cccnc2)C2C(=O)NC(=O)N(CCCC)C2=O)C1=O
InChIInChI=1S/C22H27N5O6/c1-3-5-10-26-19(30)15(17(28)24-21(26)32)14(13-8-7-9-23-12-13)16-18(29)25-22(33)27(20(16)31)11-6-4-2/h7-9,12,14-16H,3-6,10-11H2,1-2H3,(H,24,28,32)(H,25,29,33)
InChIKeyOOEXOIXMUBBCBW-UHFFFAOYSA-N
XLogP1.15
TPSA145.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-butyl-5-[(1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl)-pyridin-3-ylmethyl]-1,3-diazinane-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-pyridin-3-ylmethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 11143862
2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-pyridin-3-ylmethyl]-5,5-dimethylcyclohexane-1,3-dione
CID 632765
N,1,3-trimethyl-2,6-dioxo-N-[(1S)-1-pyridin-3-ylpentyl]pyrimidine-4-carboxamide
CID 95144359
1-[(3-ethyl-2-pyridinyl)methyl]-5-propan-2-yl-1,3-diazinane-2,4,6-trione
CID 115949033
3-tridecan-7-ylpyridine
CID 129119745
3-decan-5-ylpyridine
CID 170375029
3-[(3S)-heptan-3-yl]pyridine
CID 134862290
N-[(1R)-1-pyridin-3-ylethyl]heptan-1-amine
CID 81407138
N-[(1S)-1-pyridin-3-ylethyl]nonan-1-amine
CID 81404154
3-dodecan-5-ylpyridine
CID 71051175
3-(1-bromoheptyl)pyridine
CID 140580722
(1S)-1-pyridin-3-ylhexan-1-amine
CID 94506966

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[(1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl)-pyridin-3-ylmethyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-butyl-5-[(1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl)-pyridin-3-ylmethyl]-1,3-diazinane-2,4,6-trione (CID 10939426) is 1-butyl-5-[(1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl)-pyridin-3-ylmethyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-butyl-5-[(1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl)-pyridin-3-ylmethyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-butyl-5-[(1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl)-pyridin-3-ylmethyl]-1,3-diazinane-2,4,6-trione is CCCCN1C(=O)NC(=O)C(C(c2cccnc2)C2C(=O)NC(=O)N(CCCC)C2=O)C1=O.
What is the InChIKey of 1-butyl-5-[(1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl)-pyridin-3-ylmethyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is OOEXOIXMUBBCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O6/c1-3-5-10-26-19(30)15(17(28)24-21(26)32)14(13-8-7-9-23-12-13)16-18(29)25-22(33)27(20(16)31)11-6-4-2/h7-9,12,14-16H,3-6,10-11H2,1-2H3,(H,24,28,32)(H,25,29,33).
What are the key properties of 1-butyl-5-[(1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl)-pyridin-3-ylmethyl]-1,3-diazinane-2,4,6-trione?
1-butyl-5-[(1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl)-pyridin-3-ylmethyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 457.49 g/mol, XLogP of 1.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[(1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl)-pyridin-3-ylmethyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 10939426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).