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

C21H31N3O3 — CID 7431757

IUPAC1,3-dicyclohexyl-5-(N-cyclopropyl-C-methylcarbonimidoyl)-1,3-diazinane-2,4,6-trione
SMILESC/C(=N\C1CC1)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C21H31N3O3/c1-14(22-15-12-13-15)18-19(25)23(16-8-4-2-5-9-16)21(27)24(20(18)26)17-10-6-3-7-11-17/h15-18H,2-13H2,1H3/b22-14+
InChIKeyGYISYZUPXDKKPO-HYARGMPZSA-N
MW373.50 g/mol
LogP3.68
Rot. Bonds4

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

1,3-dicyclohexyl-5-(N-cyclopropyl-C-methylcarbonimidoyl)-1,3-diazinane-2,4,6-trione (PubChem CID 7431757) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 1,3-dicyclohexyl-5-(N-cyclopropyl-C-methylcarbonimidoyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dicyclohexyl-5-(N-cyclopropyl-C-methylcarbonimidoyl)-1,3-diazinane-2,4,6-trione
PubChem CID7431757
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name1,3-dicyclohexyl-5-(N-cyclopropyl-C-methylcarbonimidoyl)-1,3-diazinane-2,4,6-trione
SMILESC/C(=N\C1CC1)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C21H31N3O3/c1-14(22-15-12-13-15)18-19(25)23(16-8-4-2-5-9-16)21(27)24(20(18)26)17-10-6-3-7-11-17/h15-18H,2-13H2,1H3/b22-14+
InChIKeyGYISYZUPXDKKPO-HYARGMPZSA-N
XLogP3.68
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.68
H-Bond Donors ≤ 50
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

Barbituric acid, 1,3-dicyclohexyl-5-methyl-
CID 12922
Barbituric acid, 1,3-dicyclohexyl-5-propyl-
CID 12935
Barbituric acid, 1,3-dicyclohexyl-5-isopropyl-
CID 120782
Barbituric acid, 1,3-dicyclohexyl-5-ethyl-
CID 13325
1,3-Dicyclohexyl-5-(cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 6983380
5-[N-[(2R)-5-(diethylamino)pentan-2-yl]-C-methylcarbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7048852
5-[N-[(2S)-5-(diethylamino)pentan-2-yl]-C-methylcarbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7048854
1,3-Dicyclohexyl-5-(pentyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7048924
1,3-Dicyclohexyl-5-(propyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7048926
1,3-Dicyclohexyl-5-(2-methylpropyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7048927
1-cyclohexyl-5-(N-hexyl-C-methylcarbonimidoyl)-1,3-diazinane-2,4,6-trione
CID 7461038
1-cyclohexyl-5-(C-ethyl-N-hexylcarbonimidoyl)-1,3-diazinane-2,4,6-trione
CID 7461703

Frequently Asked Questions

What is the IUPAC name of 1,3-dicyclohexyl-5-(N-cyclopropyl-C-methylcarbonimidoyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-dicyclohexyl-5-(N-cyclopropyl-C-methylcarbonimidoyl)-1,3-diazinane-2,4,6-trione (CID 7431757) is 1,3-dicyclohexyl-5-(N-cyclopropyl-C-methylcarbonimidoyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dicyclohexyl-5-(N-cyclopropyl-C-methylcarbonimidoyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-dicyclohexyl-5-(N-cyclopropyl-C-methylcarbonimidoyl)-1,3-diazinane-2,4,6-trione is C/C(=N\C1CC1)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O.
What is the InChIKey of 1,3-dicyclohexyl-5-(N-cyclopropyl-C-methylcarbonimidoyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is GYISYZUPXDKKPO-HYARGMPZSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-14(22-15-12-13-15)18-19(25)23(16-8-4-2-5-9-16)21(27)24(20(18)26)17-10-6-3-7-11-17/h15-18H,2-13H2,1H3/b22-14+.
What are the key properties of 1,3-dicyclohexyl-5-(N-cyclopropyl-C-methylcarbonimidoyl)-1,3-diazinane-2,4,6-trione?
1,3-dicyclohexyl-5-(N-cyclopropyl-C-methylcarbonimidoyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 373.50 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dicyclohexyl-5-(N-cyclopropyl-C-methylcarbonimidoyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7431757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).