N'-[6-(4-methylphenyl)-2,5-diphenylpyrimidin-4-yl]hexane-1,6-diamine

C29H32N4 — CID 59340678

IUPACN'-[6-(4-methylphenyl)-2,5-diphenylpyrimidin-4-yl]hexane-1,6-diamine
SMILESCc1ccc(-c2nc(-c3ccccc3)nc(NCCCCCCN)c2-c2ccccc2)cc1
InChIInChI=1S/C29H32N4/c1-22-16-18-24(19-17-22)27-26(23-12-6-4-7-13-23)29(31-21-11-3-2-10-20-30)33-28(32-27)25-14-8-5-9-15-25/h4-9,12-19H,2-3,10-11,20-21,30H2,1H3,(H,31,32,33)
InChIKeyAKFLNUSHZPUMNJ-UHFFFAOYSA-N
MW436.60 g/mol
LogP6.72
Rot. Bonds10

About N'-[6-(4-methylphenyl)-2,5-diphenylpyrimidin-4-yl]hexane-1,6-diamine

N'-[6-(4-methylphenyl)-2,5-diphenylpyrimidin-4-yl]hexane-1,6-diamine (PubChem CID 59340678) has the molecular formula C29H32N4 and a molecular weight of 436.60 g/mol. Its IUPAC name is N'-[6-(4-methylphenyl)-2,5-diphenylpyrimidin-4-yl]hexane-1,6-diamine.

Molecular Properties

Compound NameN'-[6-(4-methylphenyl)-2,5-diphenylpyrimidin-4-yl]hexane-1,6-diamine
PubChem CID59340678
Molecular FormulaC29H32N4
Molecular Weight436.60 g/mol
Exact Mass436.26
IUPAC NameN'-[6-(4-methylphenyl)-2,5-diphenylpyrimidin-4-yl]hexane-1,6-diamine
SMILESCc1ccc(-c2nc(-c3ccccc3)nc(NCCCCCCN)c2-c2ccccc2)cc1
InChIInChI=1S/C29H32N4/c1-22-16-18-24(19-17-22)27-26(23-12-6-4-7-13-23)29(31-21-11-3-2-10-20-30)33-28(32-27)25-14-8-5-9-15-25/h4-9,12-19H,2-3,10-11,20-21,30H2,1H3,(H,31,32,33)
InChIKeyAKFLNUSHZPUMNJ-UHFFFAOYSA-N
XLogP6.72
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'-[6-(4-methylphenyl)-2,5-diphenylpyrimidin-4-yl]hexane-1,6-diamine?
The IUPAC name of N'-[6-(4-methylphenyl)-2,5-diphenylpyrimidin-4-yl]hexane-1,6-diamine (CID 59340678) is N'-[6-(4-methylphenyl)-2,5-diphenylpyrimidin-4-yl]hexane-1,6-diamine.
What is the SMILES notation for N'-[6-(4-methylphenyl)-2,5-diphenylpyrimidin-4-yl]hexane-1,6-diamine?
The canonical SMILES for N'-[6-(4-methylphenyl)-2,5-diphenylpyrimidin-4-yl]hexane-1,6-diamine is Cc1ccc(-c2nc(-c3ccccc3)nc(NCCCCCCN)c2-c2ccccc2)cc1.
What is the InChIKey of N'-[6-(4-methylphenyl)-2,5-diphenylpyrimidin-4-yl]hexane-1,6-diamine?
The InChIKey is AKFLNUSHZPUMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4/c1-22-16-18-24(19-17-22)27-26(23-12-6-4-7-13-23)29(31-21-11-3-2-10-20-30)33-28(32-27)25-14-8-5-9-15-25/h4-9,12-19H,2-3,10-11,20-21,30H2,1H3,(H,31,32,33).
What are the key properties of N'-[6-(4-methylphenyl)-2,5-diphenylpyrimidin-4-yl]hexane-1,6-diamine?
N'-[6-(4-methylphenyl)-2,5-diphenylpyrimidin-4-yl]hexane-1,6-diamine has a molecular weight of 436.60 g/mol, XLogP of 6.72, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(4-methylphenyl)-2,5-diphenylpyrimidin-4-yl]hexane-1,6-diamine is sourced from PubChem (CID 59340678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).