5-[3-[3-(dimethylamino)phenyl]phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine

C26H34N6 — CID 68919880

IUPAC5-[3-[3-(dimethylamino)phenyl]phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine
SMILESCN(C)c1cccc(-c2cccc(-c3cnc(N)nc3NCCCN3CCCCC3)c2)c1
InChIInChI=1S/C26H34N6/c1-31(2)23-12-7-10-21(18-23)20-9-6-11-22(17-20)24-19-29-26(27)30-25(24)28-13-8-16-32-14-4-3-5-15-32/h6-7,9-12,17-19H,3-5,8,13-16H2,1-2H3,(H3,27,28,29,30)
InChIKeyCOCXIFNFKVTTGW-UHFFFAOYSA-N
MW430.60 g/mol
LogP4.75
Rot. Bonds8

About 5-[3-[3-(dimethylamino)phenyl]phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine

5-[3-[3-(dimethylamino)phenyl]phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine (PubChem CID 68919880) has the molecular formula C26H34N6 and a molecular weight of 430.60 g/mol. Its IUPAC name is 5-[3-[3-(dimethylamino)phenyl]phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[3-[3-(dimethylamino)phenyl]phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine
PubChem CID68919880
Molecular FormulaC26H34N6
Molecular Weight430.60 g/mol
Exact Mass430.28
IUPAC Name5-[3-[3-(dimethylamino)phenyl]phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine
SMILESCN(C)c1cccc(-c2cccc(-c3cnc(N)nc3NCCCN3CCCCC3)c2)c1
InChIInChI=1S/C26H34N6/c1-31(2)23-12-7-10-21(18-23)20-9-6-11-22(17-20)24-19-29-26(27)30-25(24)28-13-8-16-32-14-4-3-5-15-32/h6-7,9-12,17-19H,3-5,8,13-16H2,1-2H3,(H3,27,28,29,30)
InChIKeyCOCXIFNFKVTTGW-UHFFFAOYSA-N
XLogP4.75
TPSA70.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 54.75
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 5-[3-[3-(dimethylamino)phenyl]phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-[3-[3-(dimethylamino)phenyl]phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine (CID 68919880) is 5-[3-[3-(dimethylamino)phenyl]phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[3-[3-(dimethylamino)phenyl]phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-[3-[3-(dimethylamino)phenyl]phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine is CN(C)c1cccc(-c2cccc(-c3cnc(N)nc3NCCCN3CCCCC3)c2)c1.
What is the InChIKey of 5-[3-[3-(dimethylamino)phenyl]phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine?
The InChIKey is COCXIFNFKVTTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6/c1-31(2)23-12-7-10-21(18-23)20-9-6-11-22(17-20)24-19-29-26(27)30-25(24)28-13-8-16-32-14-4-3-5-15-32/h6-7,9-12,17-19H,3-5,8,13-16H2,1-2H3,(H3,27,28,29,30).
What are the key properties of 5-[3-[3-(dimethylamino)phenyl]phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine?
5-[3-[3-(dimethylamino)phenyl]phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine has a molecular weight of 430.60 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-(dimethylamino)phenyl]phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 68919880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).