1,3,5-tris(2,4-dimethylphenyl)-1,3,5-triazinane-2,4,6-trione

C27H27N3O3 — CID 139686334

IUPAC1,3,5-tris(2,4-dimethylphenyl)-1,3,5-triazinane-2,4,6-trione
SMILESCc1ccc(-n2c(=O)n(-c3ccc(C)cc3C)c(=O)n(-c3ccc(C)cc3C)c2=O)c(C)c1
InChIInChI=1S/C27H27N3O3/c1-16-7-10-22(19(4)13-16)28-25(31)29(23-11-8-17(2)14-20(23)5)27(33)30(26(28)32)24-12-9-18(3)15-21(24)6/h7-15H,1-6H3
InChIKeyLLAJBPUJNFLAQE-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.99
Rot. Bonds3

About 1,3,5-tris(2,4-dimethylphenyl)-1,3,5-triazinane-2,4,6-trione

1,3,5-tris(2,4-dimethylphenyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 139686334) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is 1,3,5-tris(2,4-dimethylphenyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris(2,4-dimethylphenyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID139686334
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name1,3,5-tris(2,4-dimethylphenyl)-1,3,5-triazinane-2,4,6-trione
SMILESCc1ccc(-n2c(=O)n(-c3ccc(C)cc3C)c(=O)n(-c3ccc(C)cc3C)c2=O)c(C)c1
InChIInChI=1S/C27H27N3O3/c1-16-7-10-22(19(4)13-16)28-25(31)29(23-11-8-17(2)14-20(23)5)27(33)30(26(28)32)24-12-9-18(3)15-21(24)6/h7-15H,1-6H3
InChIKeyLLAJBPUJNFLAQE-UHFFFAOYSA-N
XLogP3.99
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3,5-Triphenyl-1,3,5-triazine-2,4,6(1H,3H,5H)-trione
CID 15695
1,3-Di-p-tolyl-[1,3]diazetidine-2,4-dione
CID 3492365
Pyrimidine-2,4,6(1H,3H,5H)-trione, 1,3-di(2-tolyl)-
CID 584018
Hexahydro-1,3,5-tris(4-methylphenyl)-1,3,5-triazine
CID 81140
1-Phenyl-3-(2,6-xylyl)urea
CID 282878
1,3-DI(2,4-Xylyl)urea
CID 800968
6-methyl-4-methylidene-3-(4-methylphenyl)-1H-quinazolin-2-one
CID 744400
N-[2,6-Bis(1-methylethyl)phenyl]-N''-[diphenyl]iminodicarbonic diamide
CID 10070459
2-(4-Methylphenyl)-4-[(3-methylphenyl)methyl]-1,2,4-thiadiazolidine-3,5-dione
CID 70683932
1,3-Bis(4-((4-isocyanatophenyl)methyl)phenyl)-1,3-diazetidine-2,4-dione
CID 87165
1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris(3-isocyanatomethylphenyl)-
CID 117827
6-Methyl-4-methylene-3-phenyl-1,3-dihydroquinazolin-2-one
CID 899339

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris(2,4-dimethylphenyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-tris(2,4-dimethylphenyl)-1,3,5-triazinane-2,4,6-trione (CID 139686334) is 1,3,5-tris(2,4-dimethylphenyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris(2,4-dimethylphenyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris(2,4-dimethylphenyl)-1,3,5-triazinane-2,4,6-trione is Cc1ccc(-n2c(=O)n(-c3ccc(C)cc3C)c(=O)n(-c3ccc(C)cc3C)c2=O)c(C)c1.
What is the InChIKey of 1,3,5-tris(2,4-dimethylphenyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is LLAJBPUJNFLAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-16-7-10-22(19(4)13-16)28-25(31)29(23-11-8-17(2)14-20(23)5)27(33)30(26(28)32)24-12-9-18(3)15-21(24)6/h7-15H,1-6H3.
What are the key properties of 1,3,5-tris(2,4-dimethylphenyl)-1,3,5-triazinane-2,4,6-trione?
1,3,5-tris(2,4-dimethylphenyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 441.53 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(2,4-dimethylphenyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 139686334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).