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

C25H33N7 — CID 142697986

IUPAC5-[3-[3-(dimethylamino)phenyl]phenyl]-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine
SMILESCN(C)c1cccc(-c2cccc(-c3cnc(N)nc3NCCCN3CCNCC3)c2)c1
InChIInChI=1S/C25H33N7/c1-31(2)22-9-4-7-20(17-22)19-6-3-8-21(16-19)23-18-29-25(26)30-24(23)28-10-5-13-32-14-11-27-12-15-32/h3-4,6-9,16-18,27H,5,10-15H2,1-2H3,(H3,26,28,29,30)
InChIKeyAZHPJIRWIIRKCG-UHFFFAOYSA-N
MW431.59 g/mol
LogP3.17
Rot. Bonds8

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

5-[3-[3-(dimethylamino)phenyl]phenyl]-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine (PubChem CID 142697986) has the molecular formula C25H33N7 and a molecular weight of 431.59 g/mol. Its IUPAC name is 5-[3-[3-(dimethylamino)phenyl]phenyl]-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[3-[3-(dimethylamino)phenyl]phenyl]-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine
PubChem CID142697986
Molecular FormulaC25H33N7
Molecular Weight431.59 g/mol
Exact Mass431.28
IUPAC Name5-[3-[3-(dimethylamino)phenyl]phenyl]-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine
SMILESCN(C)c1cccc(-c2cccc(-c3cnc(N)nc3NCCCN3CCNCC3)c2)c1
InChIInChI=1S/C25H33N7/c1-31(2)22-9-4-7-20(17-22)19-6-3-8-21(16-19)23-18-29-25(26)30-24(23)28-10-5-13-32-14-11-27-12-15-32/h3-4,6-9,16-18,27H,5,10-15H2,1-2H3,(H3,26,28,29,30)
InChIKeyAZHPJIRWIIRKCG-UHFFFAOYSA-N
XLogP3.17
TPSA82.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.59
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-piperazin-1-ylpropyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-[3-[3-(dimethylamino)phenyl]phenyl]-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine (CID 142697986) is 5-[3-[3-(dimethylamino)phenyl]phenyl]-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[3-[3-(dimethylamino)phenyl]phenyl]-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-[3-[3-(dimethylamino)phenyl]phenyl]-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine is CN(C)c1cccc(-c2cccc(-c3cnc(N)nc3NCCCN3CCNCC3)c2)c1.
What is the InChIKey of 5-[3-[3-(dimethylamino)phenyl]phenyl]-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine?
The InChIKey is AZHPJIRWIIRKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7/c1-31(2)22-9-4-7-20(17-22)19-6-3-8-21(16-19)23-18-29-25(26)30-24(23)28-10-5-13-32-14-11-27-12-15-32/h3-4,6-9,16-18,27H,5,10-15H2,1-2H3,(H3,26,28,29,30).
What are the key properties of 5-[3-[3-(dimethylamino)phenyl]phenyl]-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine?
5-[3-[3-(dimethylamino)phenyl]phenyl]-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine has a molecular weight of 431.59 g/mol, XLogP of 3.17, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-(dimethylamino)phenyl]phenyl]-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 142697986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).