5-(4,6-dimethyl-1,7-dihydrocyclohepta[d]imidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine

C24H34N6 — CID 123981911

About 5-(4,6-dimethyl-1,7-dihydrocyclohepta[d]imidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine

5-(4,6-dimethyl-1,7-dihydrocyclohepta[d]imidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine (PubChem CID 123981911) has the molecular formula C24H34N6 and a molecular weight of 406.58 g/mol. Its IUPAC name is 5-(4,6-dimethyl-1,7-dihydrocyclohepta[d]imidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-(4,6-dimethyl-1,7-dihydrocyclohepta[d]imidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine
• PubChem CID: 123981911
• Molecular Formula: C24H34N6
• Molecular Weight: 406.58 g/mol
• Exact Mass: 406.28
• IUPAC Name: 5-(4,6-dimethyl-1,7-dihydrocyclohepta[d]imidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine
• SMILES: CC1=CC(C)=c2nc(-c3cnc(NCCCC4CCN(C)CC4)nc3C)[nH]c2=CC1
• InChI: InChI=1S/C24H34N6/c1-16-7-8-21-22(17(2)14-16)29-23(28-21)20-15-26-24(27-18(20)3)25-11-5-6-19-9-12-30(4)13-10-19/h8,14-15,19H,5-7,9-13H2,1-4H3,(H,28,29)(H,25,26,27)
• InChIKey: DJYAQQCUZJTKJY-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 69.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.58
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
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 5-(4,6-dimethyl-1,7-dihydrocyclohepta[d]imidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine?

The IUPAC name of 5-(4,6-dimethyl-1,7-dihydrocyclohepta[d]imidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine (CID 123981911) is 5-(4,6-dimethyl-1,7-dihydrocyclohepta[d]imidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine.

What is the SMILES notation for 5-(4,6-dimethyl-1,7-dihydrocyclohepta[d]imidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine?

The canonical SMILES for 5-(4,6-dimethyl-1,7-dihydrocyclohepta[d]imidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine is CC1=CC(C)=c2nc(-c3cnc(NCCCC4CCN(C)CC4)nc3C)[nH]c2=CC1.

What is the InChIKey of 5-(4,6-dimethyl-1,7-dihydrocyclohepta[d]imidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine?

The InChIKey is DJYAQQCUZJTKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6/c1-16-7-8-21-22(17(2)14-16)29-23(28-21)20-15-26-24(27-18(20)3)25-11-5-6-19-9-12-30(4)13-10-19/h8,14-15,19H,5-7,9-13H2,1-4H3,(H,28,29)(H,25,26,27).

What are the key properties of 5-(4,6-dimethyl-1,7-dihydrocyclohepta[d]imidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine?

5-(4,6-dimethyl-1,7-dihydrocyclohepta[d]imidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine has a molecular weight of 406.58 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4,6-dimethyl-1,7-dihydrocyclohepta[d]imidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine is sourced from PubChem (CID 123981911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).