6-methyl-1-(2,4,5-trichloroanilino)pyrimidine-2,4-dione

C11H8Cl3N3O2 — CID 24786352

IUPAC6-methyl-1-(2,4,5-trichloroanilino)pyrimidine-2,4-dione
SMILESCc1cc(=O)[nH]c(=O)n1Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C11H8Cl3N3O2/c1-5-2-10(18)15-11(19)17(5)16-9-4-7(13)6(12)3-8(9)14/h2-4,16H,1H3,(H,15,18,19)
InChIKeyNWDAXQIQJYQSAZ-UHFFFAOYSA-N
MW320.56 g/mol
LogP2.68
Rot. Bonds2

About 6-methyl-1-(2,4,5-trichloroanilino)pyrimidine-2,4-dione

6-methyl-1-(2,4,5-trichloroanilino)pyrimidine-2,4-dione (PubChem CID 24786352) has the molecular formula C11H8Cl3N3O2 and a molecular weight of 320.56 g/mol. Its IUPAC name is 6-methyl-1-(2,4,5-trichloroanilino)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-methyl-1-(2,4,5-trichloroanilino)pyrimidine-2,4-dione
PubChem CID24786352
Molecular FormulaC11H8Cl3N3O2
Molecular Weight320.56 g/mol
Exact Mass318.97
IUPAC Name6-methyl-1-(2,4,5-trichloroanilino)pyrimidine-2,4-dione
SMILESCc1cc(=O)[nH]c(=O)n1Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C11H8Cl3N3O2/c1-5-2-10(18)15-11(19)17(5)16-9-4-7(13)6(12)3-8(9)14/h2-4,16H,1H3,(H,15,18,19)
InChIKeyNWDAXQIQJYQSAZ-UHFFFAOYSA-N
XLogP2.68
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.56
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-(2,4,5-trichloroanilino)pyrimidine-2,4-dione?
The IUPAC name of 6-methyl-1-(2,4,5-trichloroanilino)pyrimidine-2,4-dione (CID 24786352) is 6-methyl-1-(2,4,5-trichloroanilino)pyrimidine-2,4-dione.
What is the SMILES notation for 6-methyl-1-(2,4,5-trichloroanilino)pyrimidine-2,4-dione?
The canonical SMILES for 6-methyl-1-(2,4,5-trichloroanilino)pyrimidine-2,4-dione is Cc1cc(=O)[nH]c(=O)n1Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 6-methyl-1-(2,4,5-trichloroanilino)pyrimidine-2,4-dione?
The InChIKey is NWDAXQIQJYQSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl3N3O2/c1-5-2-10(18)15-11(19)17(5)16-9-4-7(13)6(12)3-8(9)14/h2-4,16H,1H3,(H,15,18,19).
What are the key properties of 6-methyl-1-(2,4,5-trichloroanilino)pyrimidine-2,4-dione?
6-methyl-1-(2,4,5-trichloroanilino)pyrimidine-2,4-dione has a molecular weight of 320.56 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-(2,4,5-trichloroanilino)pyrimidine-2,4-dione is sourced from PubChem (CID 24786352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).