N-[(4-pyrimidin-2-ylcyclohexa-1,5-dien-1-yl)methyl]-N'-[(4-pyrimidin-2-ylphenyl)methyl]ethane-1,2-diamine

C24H26N6 — CID 138564468

IUPACN-[(4-pyrimidin-2-ylcyclohexa-1,5-dien-1-yl)methyl]-N'-[(4-pyrimidin-2-ylphenyl)methyl]ethane-1,2-diamine
SMILESC1=CC(c2ncccn2)CC=C1CNCCNCc1ccc(-c2ncccn2)cc1
InChIInChI=1S/C24H26N6/c1-11-27-23(28-12-1)21-7-3-19(4-8-21)17-25-15-16-26-18-20-5-9-22(10-6-20)24-29-13-2-14-30-24/h1-9,11-14,22,25-26H,10,15-18H2
InChIKeyFHGYISFZPYNPHE-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.28
Rot. Bonds9

About N-[(4-pyrimidin-2-ylcyclohexa-1,5-dien-1-yl)methyl]-N'-[(4-pyrimidin-2-ylphenyl)methyl]ethane-1,2-diamine

N-[(4-pyrimidin-2-ylcyclohexa-1,5-dien-1-yl)methyl]-N'-[(4-pyrimidin-2-ylphenyl)methyl]ethane-1,2-diamine (PubChem CID 138564468) has the molecular formula C24H26N6 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-[(4-pyrimidin-2-ylcyclohexa-1,5-dien-1-yl)methyl]-N'-[(4-pyrimidin-2-ylphenyl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-[(4-pyrimidin-2-ylcyclohexa-1,5-dien-1-yl)methyl]-N'-[(4-pyrimidin-2-ylphenyl)methyl]ethane-1,2-diamine
PubChem CID138564468
Molecular FormulaC24H26N6
Molecular Weight398.51 g/mol
Exact Mass398.22
IUPAC NameN-[(4-pyrimidin-2-ylcyclohexa-1,5-dien-1-yl)methyl]-N'-[(4-pyrimidin-2-ylphenyl)methyl]ethane-1,2-diamine
SMILESC1=CC(c2ncccn2)CC=C1CNCCNCc1ccc(-c2ncccn2)cc1
InChIInChI=1S/C24H26N6/c1-11-27-23(28-12-1)21-7-3-19(4-8-21)17-25-15-16-26-18-20-5-9-22(10-6-20)24-29-13-2-14-30-24/h1-9,11-14,22,25-26H,10,15-18H2
InChIKeyFHGYISFZPYNPHE-UHFFFAOYSA-N
XLogP3.28
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-pyrimidin-2-ylcyclohexa-1,5-dien-1-yl)methyl]-N'-[(4-pyrimidin-2-ylphenyl)methyl]ethane-1,2-diamine?
The IUPAC name of N-[(4-pyrimidin-2-ylcyclohexa-1,5-dien-1-yl)methyl]-N'-[(4-pyrimidin-2-ylphenyl)methyl]ethane-1,2-diamine (CID 138564468) is N-[(4-pyrimidin-2-ylcyclohexa-1,5-dien-1-yl)methyl]-N'-[(4-pyrimidin-2-ylphenyl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N-[(4-pyrimidin-2-ylcyclohexa-1,5-dien-1-yl)methyl]-N'-[(4-pyrimidin-2-ylphenyl)methyl]ethane-1,2-diamine?
The canonical SMILES for N-[(4-pyrimidin-2-ylcyclohexa-1,5-dien-1-yl)methyl]-N'-[(4-pyrimidin-2-ylphenyl)methyl]ethane-1,2-diamine is C1=CC(c2ncccn2)CC=C1CNCCNCc1ccc(-c2ncccn2)cc1.
What is the InChIKey of N-[(4-pyrimidin-2-ylcyclohexa-1,5-dien-1-yl)methyl]-N'-[(4-pyrimidin-2-ylphenyl)methyl]ethane-1,2-diamine?
The InChIKey is FHGYISFZPYNPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6/c1-11-27-23(28-12-1)21-7-3-19(4-8-21)17-25-15-16-26-18-20-5-9-22(10-6-20)24-29-13-2-14-30-24/h1-9,11-14,22,25-26H,10,15-18H2.
What are the key properties of N-[(4-pyrimidin-2-ylcyclohexa-1,5-dien-1-yl)methyl]-N'-[(4-pyrimidin-2-ylphenyl)methyl]ethane-1,2-diamine?
N-[(4-pyrimidin-2-ylcyclohexa-1,5-dien-1-yl)methyl]-N'-[(4-pyrimidin-2-ylphenyl)methyl]ethane-1,2-diamine has a molecular weight of 398.51 g/mol, XLogP of 3.28, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-pyrimidin-2-ylcyclohexa-1,5-dien-1-yl)methyl]-N'-[(4-pyrimidin-2-ylphenyl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 138564468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).