3-(3-amino-2,2-dimethylpropyl)-1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-1,3,5-triazinane-2,4-dione

C24H31ClFN5O3 — CID 76821383

About 3-(3-amino-2,2-dimethylpropyl)-1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-1,3,5-triazinane-2,4-dione

3-(3-amino-2,2-dimethylpropyl)-1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-1,3,5-triazinane-2,4-dione (PubChem CID 76821383) has the molecular formula C24H31ClFN5O3 and a molecular weight of 492.00 g/mol. Its IUPAC name is 3-(3-amino-2,2-dimethylpropyl)-1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-1,3,5-triazinane-2,4-dione.

Molecular Properties

• Compound Name: 3-(3-amino-2,2-dimethylpropyl)-1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-1,3,5-triazinane-2,4-dione
• PubChem CID: 76821383
• Molecular Formula: C24H31ClFN5O3
• Molecular Weight: 492.00 g/mol
• Exact Mass: 491.21
• IUPAC Name: 3-(3-amino-2,2-dimethylpropyl)-1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-1,3,5-triazinane-2,4-dione
• SMILES: CC(C)Oc1ccc(NC2NC(=O)N(CC(C)(C)CN)C(=O)N2Cc2ccc(Cl)cc2)cc1F
• InChI: InChI=1S/C24H31ClFN5O3/c1-15(2)34-20-10-9-18(11-19(20)26)28-21-29-22(32)31(14-24(3,4)13-27)23(33)30(21)12-16-5-7-17(25)8-6-16/h5-11,15,21,28H,12-14,27H2,1-4H3,(H,29,32)
• InChIKey: LMYJNVBBSQQBGG-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 99.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.00
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-(3-amino-2,2-dimethylpropyl)-1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-1,3,5-triazinane-2,4-dione (CID 76821383) is 3-(3-amino-2,2-dimethylpropyl)-1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-1,3,5-triazinane-2,4-dione.

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

The canonical SMILES for 3-(3-amino-2,2-dimethylpropyl)-1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-1,3,5-triazinane-2,4-dione is CC(C)Oc1ccc(NC2NC(=O)N(CC(C)(C)CN)C(=O)N2Cc2ccc(Cl)cc2)cc1F.

What is the InChIKey of 3-(3-amino-2,2-dimethylpropyl)-1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-1,3,5-triazinane-2,4-dione?

The InChIKey is LMYJNVBBSQQBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClFN5O3/c1-15(2)34-20-10-9-18(11-19(20)26)28-21-29-22(32)31(14-24(3,4)13-27)23(33)30(21)12-16-5-7-17(25)8-6-16/h5-11,15,21,28H,12-14,27H2,1-4H3,(H,29,32).

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

3-(3-amino-2,2-dimethylpropyl)-1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-1,3,5-triazinane-2,4-dione has a molecular weight of 492.00 g/mol, XLogP of 4.59, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-amino-2,2-dimethylpropyl)-1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-1,3,5-triazinane-2,4-dione is sourced from PubChem (CID 76821383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).