2-N,6-N-dihexyl-5-[(4-isocyanophenyl)diazenyl]-4-N-(3-methoxypropyl)pyrimidine-2,4,6-triamine

C27H42N8O — CID 59189066

IUPAC2-N,6-N-dihexyl-5-[(4-isocyanophenyl)diazenyl]-4-N-(3-methoxypropyl)pyrimidine-2,4,6-triamine
SMILES[C-]#[N+]c1ccc(/N=N/c2c(NCCCCCC)nc(NCCCCCC)nc2NCCCOC)cc1
InChIInChI=1S/C27H42N8O/c1-5-7-9-11-18-29-25-24(35-34-23-16-14-22(28-3)15-17-23)26(30-20-13-21-36-4)33-27(32-25)31-19-12-10-8-6-2/h14-17H,5-13,18-21H2,1-2,4H3,(H3,29,30,31,32,33)/b35-34+
InChIKeyRBAYUEKYXRALCT-XAHDOWKMSA-N
MW494.69 g/mol
LogP7.88
Rot. Bonds19

About 2-N,6-N-dihexyl-5-[(4-isocyanophenyl)diazenyl]-4-N-(3-methoxypropyl)pyrimidine-2,4,6-triamine

2-N,6-N-dihexyl-5-[(4-isocyanophenyl)diazenyl]-4-N-(3-methoxypropyl)pyrimidine-2,4,6-triamine (PubChem CID 59189066) has the molecular formula C27H42N8O and a molecular weight of 494.69 g/mol. Its IUPAC name is 2-N,6-N-dihexyl-5-[(4-isocyanophenyl)diazenyl]-4-N-(3-methoxypropyl)pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name2-N,6-N-dihexyl-5-[(4-isocyanophenyl)diazenyl]-4-N-(3-methoxypropyl)pyrimidine-2,4,6-triamine
PubChem CID59189066
Molecular FormulaC27H42N8O
Molecular Weight494.69 g/mol
Exact Mass494.35
IUPAC Name2-N,6-N-dihexyl-5-[(4-isocyanophenyl)diazenyl]-4-N-(3-methoxypropyl)pyrimidine-2,4,6-triamine
SMILES[C-]#[N+]c1ccc(/N=N/c2c(NCCCCCC)nc(NCCCCCC)nc2NCCCOC)cc1
InChIInChI=1S/C27H42N8O/c1-5-7-9-11-18-29-25-24(35-34-23-16-14-22(28-3)15-17-23)26(30-20-13-21-36-4)33-27(32-25)31-19-12-10-8-6-2/h14-17H,5-13,18-21H2,1-2,4H3,(H3,29,30,31,32,33)/b35-34+
InChIKeyRBAYUEKYXRALCT-XAHDOWKMSA-N
XLogP7.88
TPSA100.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.69
LogP ≤ 57.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 2-N,6-N-dihexyl-5-[(4-isocyanophenyl)diazenyl]-4-N-(3-methoxypropyl)pyrimidine-2,4,6-triamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N,6-N-dihexyl-5-[(4-isocyanophenyl)diazenyl]-4-N-(3-methoxypropyl)pyrimidine-2,4,6-triamine?
The IUPAC name of 2-N,6-N-dihexyl-5-[(4-isocyanophenyl)diazenyl]-4-N-(3-methoxypropyl)pyrimidine-2,4,6-triamine (CID 59189066) is 2-N,6-N-dihexyl-5-[(4-isocyanophenyl)diazenyl]-4-N-(3-methoxypropyl)pyrimidine-2,4,6-triamine.
What is the SMILES notation for 2-N,6-N-dihexyl-5-[(4-isocyanophenyl)diazenyl]-4-N-(3-methoxypropyl)pyrimidine-2,4,6-triamine?
The canonical SMILES for 2-N,6-N-dihexyl-5-[(4-isocyanophenyl)diazenyl]-4-N-(3-methoxypropyl)pyrimidine-2,4,6-triamine is [C-]#[N+]c1ccc(/N=N/c2c(NCCCCCC)nc(NCCCCCC)nc2NCCCOC)cc1.
What is the InChIKey of 2-N,6-N-dihexyl-5-[(4-isocyanophenyl)diazenyl]-4-N-(3-methoxypropyl)pyrimidine-2,4,6-triamine?
The InChIKey is RBAYUEKYXRALCT-XAHDOWKMSA-N. The full InChI is InChI=1S/C27H42N8O/c1-5-7-9-11-18-29-25-24(35-34-23-16-14-22(28-3)15-17-23)26(30-20-13-21-36-4)33-27(32-25)31-19-12-10-8-6-2/h14-17H,5-13,18-21H2,1-2,4H3,(H3,29,30,31,32,33)/b35-34+.
What are the key properties of 2-N,6-N-dihexyl-5-[(4-isocyanophenyl)diazenyl]-4-N-(3-methoxypropyl)pyrimidine-2,4,6-triamine?
2-N,6-N-dihexyl-5-[(4-isocyanophenyl)diazenyl]-4-N-(3-methoxypropyl)pyrimidine-2,4,6-triamine has a molecular weight of 494.69 g/mol, XLogP of 7.88, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,6-N-dihexyl-5-[(4-isocyanophenyl)diazenyl]-4-N-(3-methoxypropyl)pyrimidine-2,4,6-triamine is sourced from PubChem (CID 59189066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).