2-N-[3-chloro-5-(iodomethyl)-4-methylphenyl]-6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine

C25H37ClIN7 — CID 89346497

About 2-N-[3-chloro-5-(iodomethyl)-4-methylphenyl]-6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine

2-N-[3-chloro-5-(iodomethyl)-4-methylphenyl]-6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 89346497) has the molecular formula C25H37ClIN7 and a molecular weight of 597.98 g/mol. Its IUPAC name is 2-N-[3-chloro-5-(iodomethyl)-4-methylphenyl]-6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 2-N-[3-chloro-5-(iodomethyl)-4-methylphenyl]-6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 89346497
• Molecular Formula: C25H37ClIN7
• Molecular Weight: 597.98 g/mol
• Exact Mass: 597.18
• IUPAC Name: 2-N-[3-chloro-5-(iodomethyl)-4-methylphenyl]-6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine
• SMILES: CCN1CCCC1CNc1nc(NCC2CCCCC2)nc(Nc2cc(Cl)c(C)c(CI)c2)n1
• InChI: InChI=1S/C25H37ClIN7/c1-3-34-11-7-10-21(34)16-29-24-31-23(28-15-18-8-5-4-6-9-18)32-25(33-24)30-20-12-19(14-27)17(2)22(26)13-20/h12-13,18,21H,3-11,14-16H2,1-2H3,(H3,28,29,30,31,32,33)
• InChIKey: YVGKJSIKHARLEC-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 78.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.98
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-chloro-5-(iodomethyl)-4-methylphenyl]-6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of 2-N-[3-chloro-5-(iodomethyl)-4-methylphenyl]-6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine (CID 89346497) is 2-N-[3-chloro-5-(iodomethyl)-4-methylphenyl]-6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine.

What is the SMILES notation for 2-N-[3-chloro-5-(iodomethyl)-4-methylphenyl]-6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine?

The canonical SMILES for 2-N-[3-chloro-5-(iodomethyl)-4-methylphenyl]-6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine is CCN1CCCC1CNc1nc(NCC2CCCCC2)nc(Nc2cc(Cl)c(C)c(CI)c2)n1.

What is the InChIKey of 2-N-[3-chloro-5-(iodomethyl)-4-methylphenyl]-6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine?

The InChIKey is YVGKJSIKHARLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37ClIN7/c1-3-34-11-7-10-21(34)16-29-24-31-23(28-15-18-8-5-4-6-9-18)32-25(33-24)30-20-12-19(14-27)17(2)22(26)13-20/h12-13,18,21H,3-11,14-16H2,1-2H3,(H3,28,29,30,31,32,33).

What are the key properties of 2-N-[3-chloro-5-(iodomethyl)-4-methylphenyl]-6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine?

2-N-[3-chloro-5-(iodomethyl)-4-methylphenyl]-6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 597.98 g/mol, XLogP of 6.40, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[3-chloro-5-(iodomethyl)-4-methylphenyl]-6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 89346497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).