1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione

C22H25ClN4O3 — CID 58578665

About 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione

1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione (PubChem CID 58578665) has the molecular formula C22H25ClN4O3 and a molecular weight of 428.92 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione
• PubChem CID: 58578665
• Molecular Formula: C22H25ClN4O3
• Molecular Weight: 428.92 g/mol
• Exact Mass: 428.16
• IUPAC Name: 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione
• SMILES: CC(C)Oc1ccc(Nc2nc(=O)n(C(C)C)c(=O)n2Cc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C22H25ClN4O3/c1-14(2)27-21(28)25-20(24-18-9-11-19(12-10-18)30-15(3)4)26(22(27)29)13-16-5-7-17(23)8-6-16/h5-12,14-15H,13H2,1-4H3,(H,24,25,28)
• InChIKey: KRYNINNUFDZTED-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 78.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.92
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione?

The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione (CID 58578665) is 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione.

What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione?

The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione is CC(C)Oc1ccc(Nc2nc(=O)n(C(C)C)c(=O)n2Cc2ccc(Cl)cc2)cc1.

What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione?

The InChIKey is KRYNINNUFDZTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O3/c1-14(2)27-21(28)25-20(24-18-9-11-19(12-10-18)30-15(3)4)26(22(27)29)13-16-5-7-17(23)8-6-16/h5-12,14-15H,13H2,1-4H3,(H,24,25,28).

What are the key properties of 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione?

1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione has a molecular weight of 428.92 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 58578665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).