1-[4-methyl-6-[4-(methylamino)butylamino]-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea

C21H32N6O — CID 134297686

About 1-[4-methyl-6-[4-(methylamino)butylamino]-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea

1-[4-methyl-6-[4-(methylamino)butylamino]-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea (PubChem CID 134297686) has the molecular formula C21H32N6O and a molecular weight of 384.53 g/mol. Its IUPAC name is 1-[4-methyl-6-[4-(methylamino)butylamino]-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea.

Molecular Properties

• Compound Name: 1-[4-methyl-6-[4-(methylamino)butylamino]-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea
• PubChem CID: 134297686
• Molecular Formula: C21H32N6O
• Molecular Weight: 384.53 g/mol
• Exact Mass: 384.26
• IUPAC Name: 1-[4-methyl-6-[4-(methylamino)butylamino]-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea
• SMILES: CNCCCCNC1CC(C)NC(NC(=O)Nc2ccc3ccccc3c2)N1
• InChI: InChI=1S/C21H32N6O/c1-15-13-19(23-12-6-5-11-22-2)26-20(24-15)27-21(28)25-18-10-9-16-7-3-4-8-17(16)14-18/h3-4,7-10,14-15,19-20,22-24,26H,5-6,11-13H2,1-2H3,(H2,25,27,28)
• InChIKey: JEBDJDWHYAAZFZ-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 89.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.53
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-6-[4-(methylamino)butylamino]-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea?

The IUPAC name of 1-[4-methyl-6-[4-(methylamino)butylamino]-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea (CID 134297686) is 1-[4-methyl-6-[4-(methylamino)butylamino]-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea.

What is the SMILES notation for 1-[4-methyl-6-[4-(methylamino)butylamino]-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea?

The canonical SMILES for 1-[4-methyl-6-[4-(methylamino)butylamino]-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea is CNCCCCNC1CC(C)NC(NC(=O)Nc2ccc3ccccc3c2)N1.

What is the InChIKey of 1-[4-methyl-6-[4-(methylamino)butylamino]-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea?

The InChIKey is JEBDJDWHYAAZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O/c1-15-13-19(23-12-6-5-11-22-2)26-20(24-15)27-21(28)25-18-10-9-16-7-3-4-8-17(16)14-18/h3-4,7-10,14-15,19-20,22-24,26H,5-6,11-13H2,1-2H3,(H2,25,27,28).

What are the key properties of 1-[4-methyl-6-[4-(methylamino)butylamino]-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea?

1-[4-methyl-6-[4-(methylamino)butylamino]-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea has a molecular weight of 384.53 g/mol, XLogP of 2.13, 8 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-methyl-6-[4-(methylamino)butylamino]-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea is sourced from PubChem (CID 134297686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).