6-N-(cyclohexylmethyl)-4-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-N-(isocyanomethyl)-2-N-phenyl-1,3,5-triazine-2,4,6-triamine

C25H36N8 — CID 58816477

IUPAC6-N-(cyclohexylmethyl)-4-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-N-(isocyanomethyl)-2-N-phenyl-1,3,5-triazine-2,4,6-triamine
SMILES[C-]#[N+]CN(c1ccccc1)c1nc(NCC2CCCCC2)nc(NC[C@@H]2CCCN2CC)n1
InChIInChI=1S/C25H36N8/c1-3-32-16-10-15-22(32)18-28-24-29-23(27-17-20-11-6-4-7-12-20)30-25(31-24)33(19-26-2)21-13-8-5-9-14-21/h5,8-9,13-14,20,22H,3-4,6-7,10-12,15-19H2,1H3,(H2,27,28,29,30,31)/t22-/m0/s1
InChIKeyIBSJRALCMSNVOO-QFIPXVFZSA-N
MW448.62 g/mol
LogP4.77
Rot. Bonds10

About 6-N-(cyclohexylmethyl)-4-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-N-(isocyanomethyl)-2-N-phenyl-1,3,5-triazine-2,4,6-triamine

6-N-(cyclohexylmethyl)-4-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-N-(isocyanomethyl)-2-N-phenyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 58816477) has the molecular formula C25H36N8 and a molecular weight of 448.62 g/mol. Its IUPAC name is 6-N-(cyclohexylmethyl)-4-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-N-(isocyanomethyl)-2-N-phenyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name6-N-(cyclohexylmethyl)-4-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-N-(isocyanomethyl)-2-N-phenyl-1,3,5-triazine-2,4,6-triamine
PubChem CID58816477
Molecular FormulaC25H36N8
Molecular Weight448.62 g/mol
Exact Mass448.31
IUPAC Name6-N-(cyclohexylmethyl)-4-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-N-(isocyanomethyl)-2-N-phenyl-1,3,5-triazine-2,4,6-triamine
SMILES[C-]#[N+]CN(c1ccccc1)c1nc(NCC2CCCCC2)nc(NC[C@@H]2CCCN2CC)n1
InChIInChI=1S/C25H36N8/c1-3-32-16-10-15-22(32)18-28-24-29-23(27-17-20-11-6-4-7-12-20)30-25(31-24)33(19-26-2)21-13-8-5-9-14-21/h5,8-9,13-14,20,22H,3-4,6-7,10-12,15-19H2,1H3,(H2,27,28,29,30,31)/t22-/m0/s1
InChIKeyIBSJRALCMSNVOO-QFIPXVFZSA-N
XLogP4.77
TPSA73.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.62
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 6-N-(cyclohexylmethyl)-4-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-N-(isocyanomethyl)-2-N-phenyl-1,3,5-triazine-2,4,6-triamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-N-(cyclohexylmethyl)-4-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-N-(isocyanomethyl)-2-N-phenyl-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 6-N-(cyclohexylmethyl)-4-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-N-(isocyanomethyl)-2-N-phenyl-1,3,5-triazine-2,4,6-triamine (CID 58816477) is 6-N-(cyclohexylmethyl)-4-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-N-(isocyanomethyl)-2-N-phenyl-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 6-N-(cyclohexylmethyl)-4-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-N-(isocyanomethyl)-2-N-phenyl-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 6-N-(cyclohexylmethyl)-4-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-N-(isocyanomethyl)-2-N-phenyl-1,3,5-triazine-2,4,6-triamine is [C-]#[N+]CN(c1ccccc1)c1nc(NCC2CCCCC2)nc(NC[C@@H]2CCCN2CC)n1.
What is the InChIKey of 6-N-(cyclohexylmethyl)-4-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-N-(isocyanomethyl)-2-N-phenyl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is IBSJRALCMSNVOO-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H36N8/c1-3-32-16-10-15-22(32)18-28-24-29-23(27-17-20-11-6-4-7-12-20)30-25(31-24)33(19-26-2)21-13-8-5-9-14-21/h5,8-9,13-14,20,22H,3-4,6-7,10-12,15-19H2,1H3,(H2,27,28,29,30,31)/t22-/m0/s1.
What are the key properties of 6-N-(cyclohexylmethyl)-4-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-N-(isocyanomethyl)-2-N-phenyl-1,3,5-triazine-2,4,6-triamine?
6-N-(cyclohexylmethyl)-4-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-N-(isocyanomethyl)-2-N-phenyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 448.62 g/mol, XLogP of 4.77, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(cyclohexylmethyl)-4-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-N-(isocyanomethyl)-2-N-phenyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 58816477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).