2-(4-benzylpiperazin-1-yl)-4-N,4-N-dimethyl-6-N-(3-methylpenta-2,4-dien-2-yl)pyrimidine-4,6-diamine

C23H32N6 — CID 142861847

About 2-(4-benzylpiperazin-1-yl)-4-N,4-N-dimethyl-6-N-(3-methylpenta-2,4-dien-2-yl)pyrimidine-4,6-diamine

2-(4-benzylpiperazin-1-yl)-4-N,4-N-dimethyl-6-N-(3-methylpenta-2,4-dien-2-yl)pyrimidine-4,6-diamine (PubChem CID 142861847) has the molecular formula C23H32N6 and a molecular weight of 392.55 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-4-N,4-N-dimethyl-6-N-(3-methylpenta-2,4-dien-2-yl)pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 2-(4-benzylpiperazin-1-yl)-4-N,4-N-dimethyl-6-N-(3-methylpenta-2,4-dien-2-yl)pyrimidine-4,6-diamine
• PubChem CID: 142861847
• Molecular Formula: C23H32N6
• Molecular Weight: 392.55 g/mol
• Exact Mass: 392.27
• IUPAC Name: 2-(4-benzylpiperazin-1-yl)-4-N,4-N-dimethyl-6-N-(3-methylpenta-2,4-dien-2-yl)pyrimidine-4,6-diamine
• SMILES: C=CC(C)=C(C)Nc1cc(N(C)C)nc(N2CCN(Cc3ccccc3)CC2)n1
• InChI: InChI=1S/C23H32N6/c1-6-18(2)19(3)24-21-16-22(27(4)5)26-23(25-21)29-14-12-28(13-15-29)17-20-10-8-7-9-11-20/h6-11,16H,1,12-15,17H2,2-5H3,(H,24,25,26)
• InChIKey: NSWNOEOUXTWVBD-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 47.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.55
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-4-N,4-N-dimethyl-6-N-(3-methylpenta-2,4-dien-2-yl)pyrimidine-4,6-diamine?

The IUPAC name of 2-(4-benzylpiperazin-1-yl)-4-N,4-N-dimethyl-6-N-(3-methylpenta-2,4-dien-2-yl)pyrimidine-4,6-diamine (CID 142861847) is 2-(4-benzylpiperazin-1-yl)-4-N,4-N-dimethyl-6-N-(3-methylpenta-2,4-dien-2-yl)pyrimidine-4,6-diamine.

What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-4-N,4-N-dimethyl-6-N-(3-methylpenta-2,4-dien-2-yl)pyrimidine-4,6-diamine?

The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-4-N,4-N-dimethyl-6-N-(3-methylpenta-2,4-dien-2-yl)pyrimidine-4,6-diamine is C=CC(C)=C(C)Nc1cc(N(C)C)nc(N2CCN(Cc3ccccc3)CC2)n1.

What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-4-N,4-N-dimethyl-6-N-(3-methylpenta-2,4-dien-2-yl)pyrimidine-4,6-diamine?

The InChIKey is NSWNOEOUXTWVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6/c1-6-18(2)19(3)24-21-16-22(27(4)5)26-23(25-21)29-14-12-28(13-15-29)17-20-10-8-7-9-11-20/h6-11,16H,1,12-15,17H2,2-5H3,(H,24,25,26).

What are the key properties of 2-(4-benzylpiperazin-1-yl)-4-N,4-N-dimethyl-6-N-(3-methylpenta-2,4-dien-2-yl)pyrimidine-4,6-diamine?

2-(4-benzylpiperazin-1-yl)-4-N,4-N-dimethyl-6-N-(3-methylpenta-2,4-dien-2-yl)pyrimidine-4,6-diamine has a molecular weight of 392.55 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-benzylpiperazin-1-yl)-4-N,4-N-dimethyl-6-N-(3-methylpenta-2,4-dien-2-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 142861847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).