(5S)-1-butyl-5-(N-cyclopropyl-C-methylcarbonimidoyl)-1,3-diazinane-2,4,6-trione

C13H19N3O3 — CID 7461848

IUPAC(5S)-1-butyl-5-(N-cyclopropyl-C-methylcarbonimidoyl)-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(=O)NC(=O)[C@H](/C(C)=N/C2CC2)C1=O
InChIInChI=1S/C13H19N3O3/c1-3-4-7-16-12(18)10(11(17)15-13(16)19)8(2)14-9-5-6-9/h9-10H,3-7H2,1-2H3,(H,15,17,19)/b14-8+/t10-/m0/s1
InChIKeyPFQHNAQQMNDNHY-CEITULEQSA-N
MW265.31 g/mol
LogP1.10
Rot. Bonds5

About (5S)-1-butyl-5-(N-cyclopropyl-C-methylcarbonimidoyl)-1,3-diazinane-2,4,6-trione

(5S)-1-butyl-5-(N-cyclopropyl-C-methylcarbonimidoyl)-1,3-diazinane-2,4,6-trione (PubChem CID 7461848) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is (5S)-1-butyl-5-(N-cyclopropyl-C-methylcarbonimidoyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5S)-1-butyl-5-(N-cyclopropyl-C-methylcarbonimidoyl)-1,3-diazinane-2,4,6-trione
PubChem CID7461848
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name(5S)-1-butyl-5-(N-cyclopropyl-C-methylcarbonimidoyl)-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(=O)NC(=O)[C@H](/C(C)=N/C2CC2)C1=O
InChIInChI=1S/C13H19N3O3/c1-3-4-7-16-12(18)10(11(17)15-13(16)19)8(2)14-9-5-6-9/h9-10H,3-7H2,1-2H3,(H,15,17,19)/b14-8+/t10-/m0/s1
InChIKeyPFQHNAQQMNDNHY-CEITULEQSA-N
XLogP1.10
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Ethyl-1-pentan-2-yl-1,3-diazinane-2,4,6-trione
CID 22763202
5,6-Dimethyl-1-propyl-1,3-diazinane-2,4-dione
CID 123482256
[(4R)-4-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]pentyl]-diethylazanium
CID 7048851
5-[N-[(2R)-5-(diethylamino)pentan-2-yl]-C-methylcarbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7048852
[(4S)-4-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]pentyl]-diethylazanium
CID 7048853
5-[N-[(2S)-5-(diethylamino)pentan-2-yl]-C-methylcarbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7048854
(5S)-5-(C,N-dimethylcarbonimidoyl)-1-hexyl-1,3-diazinane-2,4,6-trione
CID 7182793
diethyl-[(4S)-4-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]pentyl]azanium
CID 7282533
5-[N-[(2S)-5-(diethylamino)pentan-2-yl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7282534
diethyl-[(4R)-4-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]pentyl]azanium
CID 7282535
5-[N-[(2R)-5-(diethylamino)pentan-2-yl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7282536
[(4S)-4-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]pentyl]-diethylazanium
CID 7365685

Frequently Asked Questions

What is the IUPAC name of (5S)-1-butyl-5-(N-cyclopropyl-C-methylcarbonimidoyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5S)-1-butyl-5-(N-cyclopropyl-C-methylcarbonimidoyl)-1,3-diazinane-2,4,6-trione (CID 7461848) is (5S)-1-butyl-5-(N-cyclopropyl-C-methylcarbonimidoyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5S)-1-butyl-5-(N-cyclopropyl-C-methylcarbonimidoyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5S)-1-butyl-5-(N-cyclopropyl-C-methylcarbonimidoyl)-1,3-diazinane-2,4,6-trione is CCCCN1C(=O)NC(=O)[C@H](/C(C)=N/C2CC2)C1=O.
What is the InChIKey of (5S)-1-butyl-5-(N-cyclopropyl-C-methylcarbonimidoyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is PFQHNAQQMNDNHY-CEITULEQSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-3-4-7-16-12(18)10(11(17)15-13(16)19)8(2)14-9-5-6-9/h9-10H,3-7H2,1-2H3,(H,15,17,19)/b14-8+/t10-/m0/s1.
What are the key properties of (5S)-1-butyl-5-(N-cyclopropyl-C-methylcarbonimidoyl)-1,3-diazinane-2,4,6-trione?
(5S)-1-butyl-5-(N-cyclopropyl-C-methylcarbonimidoyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 265.31 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-butyl-5-(N-cyclopropyl-C-methylcarbonimidoyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7461848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).