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

C23H27N7O2 — CID 24798345

IUPAC2-N-[3-(3-nitrophenyl)phenyl]-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine
SMILESO=[N+]([O-])c1cccc(-c2cccc(Nc3nccc(NCCCN4CCNCC4)n3)c2)c1
InChIInChI=1S/C23H27N7O2/c31-30(32)21-7-2-5-19(17-21)18-4-1-6-20(16-18)27-23-26-10-8-22(28-23)25-9-3-13-29-14-11-24-12-15-29/h1-2,4-8,10,16-17,24H,3,9,11-15H2,(H2,25,26,27,28)
InChIKeyWXCZJQFGGCUHEA-UHFFFAOYSA-N
MW433.52 g/mol
LogP3.50
Rot. Bonds9

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

2-N-[3-(3-nitrophenyl)phenyl]-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine (PubChem CID 24798345) has the molecular formula C23H27N7O2 and a molecular weight of 433.52 g/mol. Its IUPAC name is 2-N-[3-(3-nitrophenyl)phenyl]-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[3-(3-nitrophenyl)phenyl]-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine
PubChem CID24798345
Molecular FormulaC23H27N7O2
Molecular Weight433.52 g/mol
Exact Mass433.22
IUPAC Name2-N-[3-(3-nitrophenyl)phenyl]-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine
SMILESO=[N+]([O-])c1cccc(-c2cccc(Nc3nccc(NCCCN4CCNCC4)n3)c2)c1
InChIInChI=1S/C23H27N7O2/c31-30(32)21-7-2-5-19(17-21)18-4-1-6-20(16-18)27-23-26-10-8-22(28-23)25-9-3-13-29-14-11-24-12-15-29/h1-2,4-8,10,16-17,24H,3,9,11-15H2,(H2,25,26,27,28)
InChIKeyWXCZJQFGGCUHEA-UHFFFAOYSA-N
XLogP3.50
TPSA108.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-N-(3-methylphenyl)-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine
CID 91217991
2-N-[3-(1H-indol-3-yl)phenyl]-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine
CID 24798522
2-N-[3-(3-methoxyphenyl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine
CID 24798064
2-N-[3-(3-chlorophenyl)phenyl]-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine
CID 24798343
4-N-(3-imidazolidin-1-ylpropyl)-2-N-[3-(1H-indol-2-yl)phenyl]pyrimidine-2,4-diamine
CID 91390289
4-N-(3-morpholin-4-ylpropyl)-2-N-(3-pyridin-4-ylphenyl)pyrimidine-2,4-diamine
CID 24797792
4-N-[3-(2,5-dihydropyrrol-1-yl)propyl]-2-N-(3-pyridin-4-ylphenyl)pyrimidine-2,4-diamine
CID 90748374
4-N-[3-(2,4-dihydroimidazol-3-yl)propyl]-2-N-(3-pyridin-4-ylphenyl)pyrimidine-2,4-diamine
CID 91613573
4-N-[3-(2,5-dihydropyrrol-1-yl)propyl]-2-N-(3-pyridin-2-ylphenyl)pyrimidine-2,4-diamine
CID 91262527
2-N-[3-(3-chlorophenyl)phenyl]-4-N-[3-(2,4-dihydroimidazol-3-yl)propyl]pyrimidine-2,4-diamine
CID 90871154
4-N-[3-(1,3-dihydropyrazol-2-yl)propyl]-2-N-(3-pyridin-2-ylphenyl)pyrimidine-2,4-diamine
CID 140520845
6-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]-2-(3-nitrophenyl)pyrimidin-4-amine
CID 55735395

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-(3-nitrophenyl)phenyl]-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[3-(3-nitrophenyl)phenyl]-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine (CID 24798345) is 2-N-[3-(3-nitrophenyl)phenyl]-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[3-(3-nitrophenyl)phenyl]-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[3-(3-nitrophenyl)phenyl]-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine is O=[N+]([O-])c1cccc(-c2cccc(Nc3nccc(NCCCN4CCNCC4)n3)c2)c1.
What is the InChIKey of 2-N-[3-(3-nitrophenyl)phenyl]-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine?
The InChIKey is WXCZJQFGGCUHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O2/c31-30(32)21-7-2-5-19(17-21)18-4-1-6-20(16-18)27-23-26-10-8-22(28-23)25-9-3-13-29-14-11-24-12-15-29/h1-2,4-8,10,16-17,24H,3,9,11-15H2,(H2,25,26,27,28).
What are the key properties of 2-N-[3-(3-nitrophenyl)phenyl]-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine?
2-N-[3-(3-nitrophenyl)phenyl]-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine has a molecular weight of 433.52 g/mol, XLogP of 3.50, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-(3-nitrophenyl)phenyl]-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 24798345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).