1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]urea

C18H28ClF3N6O2 — CID 134297564

About 1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]urea

1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]urea (PubChem CID 134297564) has the molecular formula C18H28ClF3N6O2 and a molecular weight of 452.91 g/mol. Its IUPAC name is 1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]urea
• PubChem CID: 134297564
• Molecular Formula: C18H28ClF3N6O2
• Molecular Weight: 452.91 g/mol
• Exact Mass: 452.19
• IUPAC Name: 1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]urea
• SMILES: CC1CC(NCCCN(C)C)NC(NC(=O)Nc2ccc(OC(F)(F)F)c(Cl)c2)N1
• InChI: InChI=1S/C18H28ClF3N6O2/c1-11-9-15(23-7-4-8-28(2)3)26-16(24-11)27-17(29)25-12-5-6-14(13(19)10-12)30-18(20,21)22/h5-6,10-11,15-16,23-24,26H,4,7-9H2,1-3H3,(H2,25,27,29)
• InChIKey: QMKCOEQNYCRSFA-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 89.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.91
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]urea?

The IUPAC name of 1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]urea (CID 134297564) is 1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]urea.

What is the SMILES notation for 1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]urea?

The canonical SMILES for 1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]urea is CC1CC(NCCCN(C)C)NC(NC(=O)Nc2ccc(OC(F)(F)F)c(Cl)c2)N1.

What is the InChIKey of 1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]urea?

The InChIKey is QMKCOEQNYCRSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClF3N6O2/c1-11-9-15(23-7-4-8-28(2)3)26-16(24-11)27-17(29)25-12-5-6-14(13(19)10-12)30-18(20,21)22/h5-6,10-11,15-16,23-24,26H,4,7-9H2,1-3H3,(H2,25,27,29).

What are the key properties of 1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]urea?

1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]urea has a molecular weight of 452.91 g/mol, XLogP of 2.48, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]urea is sourced from PubChem (CID 134297564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).