(5R)-1-butyl-5-[N-[3-(dimethylamino)propyl]-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione

C15H26N4O3 — CID 7461983

IUPAC(5R)-1-butyl-5-[N-[3-(dimethylamino)propyl]-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(=O)NC(=O)[C@@H](/C(C)=N/CCCN(C)C)C1=O
InChIInChI=1S/C15H26N4O3/c1-5-6-10-19-14(21)12(13(20)17-15(19)22)11(2)16-8-7-9-18(3)4/h12H,5-10H2,1-4H3,(H,17,20,22)/b16-11+/t12-/m1/s1
InChIKeyDFRLZSRJNPLUJW-PILJQMSFSA-N
MW310.40 g/mol
LogP0.89
Rot. Bonds8

About (5R)-1-butyl-5-[N-[3-(dimethylamino)propyl]-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione

(5R)-1-butyl-5-[N-[3-(dimethylamino)propyl]-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione (PubChem CID 7461983) has the molecular formula C15H26N4O3 and a molecular weight of 310.40 g/mol. Its IUPAC name is (5R)-1-butyl-5-[N-[3-(dimethylamino)propyl]-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5R)-1-butyl-5-[N-[3-(dimethylamino)propyl]-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
PubChem CID7461983
Molecular FormulaC15H26N4O3
Molecular Weight310.40 g/mol
Exact Mass310.20
IUPAC Name(5R)-1-butyl-5-[N-[3-(dimethylamino)propyl]-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(=O)NC(=O)[C@@H](/C(C)=N/CCCN(C)C)C1=O
InChIInChI=1S/C15H26N4O3/c1-5-6-10-19-14(21)12(13(20)17-15(19)22)11(2)16-8-7-9-18(3)4/h12H,5-10H2,1-4H3,(H,17,20,22)/b16-11+/t12-/m1/s1
InChIKeyDFRLZSRJNPLUJW-PILJQMSFSA-N
XLogP0.89
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (5R)-1-butyl-5-[N-[3-(dimethylamino)propyl]-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5R)-1-butyl-5-[N-[3-(dimethylamino)propyl]-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione (CID 7461983) is (5R)-1-butyl-5-[N-[3-(dimethylamino)propyl]-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5R)-1-butyl-5-[N-[3-(dimethylamino)propyl]-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5R)-1-butyl-5-[N-[3-(dimethylamino)propyl]-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione is CCCCN1C(=O)NC(=O)[C@@H](/C(C)=N/CCCN(C)C)C1=O.
What is the InChIKey of (5R)-1-butyl-5-[N-[3-(dimethylamino)propyl]-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is DFRLZSRJNPLUJW-PILJQMSFSA-N. The full InChI is InChI=1S/C15H26N4O3/c1-5-6-10-19-14(21)12(13(20)17-15(19)22)11(2)16-8-7-9-18(3)4/h12H,5-10H2,1-4H3,(H,17,20,22)/b16-11+/t12-/m1/s1.
What are the key properties of (5R)-1-butyl-5-[N-[3-(dimethylamino)propyl]-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione?
(5R)-1-butyl-5-[N-[3-(dimethylamino)propyl]-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 310.40 g/mol, XLogP of 0.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-butyl-5-[N-[3-(dimethylamino)propyl]-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7461983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).