1,3-bis(2,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione

C20H20N2O3 — CID 5121465

IUPAC1,3-bis(2,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(N2C(=O)CC(=O)N(c3ccc(C)cc3C)C2=O)c(C)c1
InChIInChI=1S/C20H20N2O3/c1-12-5-7-16(14(3)9-12)21-18(23)11-19(24)22(20(21)25)17-8-6-13(2)10-15(17)4/h5-10H,11H2,1-4H3
InChIKeyPKCPBZLRUOQQKC-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.81
Rot. Bonds2

About 1,3-bis(2,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione

1,3-bis(2,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 5121465) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 1,3-bis(2,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-bis(2,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID5121465
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name1,3-bis(2,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(N2C(=O)CC(=O)N(c3ccc(C)cc3C)C2=O)c(C)c1
InChIInChI=1S/C20H20N2O3/c1-12-5-7-16(14(3)9-12)21-18(23)11-19(24)22(20(21)25)17-8-6-13(2)10-15(17)4/h5-10H,11H2,1-4H3
InChIKeyPKCPBZLRUOQQKC-UHFFFAOYSA-N
XLogP3.81
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-bis(2,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione (CID 5121465) is 1,3-bis(2,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-bis(2,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-bis(2,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione is Cc1ccc(N2C(=O)CC(=O)N(c3ccc(C)cc3C)C2=O)c(C)c1.
What is the InChIKey of 1,3-bis(2,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is PKCPBZLRUOQQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-12-5-7-16(14(3)9-12)21-18(23)11-19(24)22(20(21)25)17-8-6-13(2)10-15(17)4/h5-10H,11H2,1-4H3.
What are the key properties of 1,3-bis(2,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione?
1,3-bis(2,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 336.39 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 5121465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).