2-N-[3-(3-chlorophenyl)phenyl]-4-N-[3-(2,4-dihydroimidazol-3-yl)propyl]pyrimidine-2,4-diamine

C22H23ClN6 — CID 90871154

IUPAC2-N-[3-(3-chlorophenyl)phenyl]-4-N-[3-(2,4-dihydroimidazol-3-yl)propyl]pyrimidine-2,4-diamine
SMILESClc1cccc(-c2cccc(Nc3nccc(NCCCN4CC=NC4)n3)c2)c1
InChIInChI=1S/C22H23ClN6/c23-19-6-1-4-17(14-19)18-5-2-7-20(15-18)27-22-26-10-8-21(28-22)25-9-3-12-29-13-11-24-16-29/h1-2,4-8,10-11,14-15H,3,9,12-13,16H2,(H2,25,26,27,28)
InChIKeyPMJITVPUALMFNF-UHFFFAOYSA-N
MW406.92 g/mol
LogP4.69
Rot. Bonds8

About 2-N-[3-(3-chlorophenyl)phenyl]-4-N-[3-(2,4-dihydroimidazol-3-yl)propyl]pyrimidine-2,4-diamine

2-N-[3-(3-chlorophenyl)phenyl]-4-N-[3-(2,4-dihydroimidazol-3-yl)propyl]pyrimidine-2,4-diamine (PubChem CID 90871154) has the molecular formula C22H23ClN6 and a molecular weight of 406.92 g/mol. Its IUPAC name is 2-N-[3-(3-chlorophenyl)phenyl]-4-N-[3-(2,4-dihydroimidazol-3-yl)propyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[3-(3-chlorophenyl)phenyl]-4-N-[3-(2,4-dihydroimidazol-3-yl)propyl]pyrimidine-2,4-diamine
PubChem CID90871154
Molecular FormulaC22H23ClN6
Molecular Weight406.92 g/mol
Exact Mass406.17
IUPAC Name2-N-[3-(3-chlorophenyl)phenyl]-4-N-[3-(2,4-dihydroimidazol-3-yl)propyl]pyrimidine-2,4-diamine
SMILESClc1cccc(-c2cccc(Nc3nccc(NCCCN4CC=NC4)n3)c2)c1
InChIInChI=1S/C22H23ClN6/c23-19-6-1-4-17(14-19)18-5-2-7-20(15-18)27-22-26-10-8-21(28-22)25-9-3-12-29-13-11-24-16-29/h1-2,4-8,10-11,14-15H,3,9,12-13,16H2,(H2,25,26,27,28)
InChIKeyPMJITVPUALMFNF-UHFFFAOYSA-N
XLogP4.69
TPSA65.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.92
LogP ≤ 54.69
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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Related Compounds

4-N-[3-(2,4-dihydroimidazol-3-yl)propyl]-2-N-(3-pyridin-4-ylphenyl)pyrimidine-2,4-diamine
CID 91613573
2-N-[3-(3-chlorophenyl)phenyl]-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine
CID 24798343
4-N-[3-(2,5-dihydropyrrol-1-yl)propyl]-2-N-(3-pyridin-4-ylphenyl)pyrimidine-2,4-diamine
CID 90748374
4-N-(3-morpholin-4-ylpropyl)-2-N-(3-pyridin-4-ylphenyl)pyrimidine-2,4-diamine
CID 24797792
2-N-[3-(3-methoxyphenyl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine
CID 24798064
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-nitrophenyl)phenyl]-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine
CID 24798345
2-N-(3-chlorophenyl)-4-N-propylpyrimidine-2,4-diamine
CID 112881843
4-N-(3-imidazolidin-1-ylpropyl)-2-N-[3-(1H-indol-2-yl)phenyl]pyrimidine-2,4-diamine
CID 91390289
4-N-[3-(1,3-dihydropyrazol-2-yl)propyl]-2-N-(3-pyridin-2-ylphenyl)pyrimidine-2,4-diamine
CID 140520845
2-N-(3-methylphenyl)-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine
CID 91217991
2-N-(3-chlorophenyl)-4-N-[2-(dimethylamino)ethyl]pyrimidine-2,4-diamine
CID 23652519

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-(3-chlorophenyl)phenyl]-4-N-[3-(2,4-dihydroimidazol-3-yl)propyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[3-(3-chlorophenyl)phenyl]-4-N-[3-(2,4-dihydroimidazol-3-yl)propyl]pyrimidine-2,4-diamine (CID 90871154) is 2-N-[3-(3-chlorophenyl)phenyl]-4-N-[3-(2,4-dihydroimidazol-3-yl)propyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[3-(3-chlorophenyl)phenyl]-4-N-[3-(2,4-dihydroimidazol-3-yl)propyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[3-(3-chlorophenyl)phenyl]-4-N-[3-(2,4-dihydroimidazol-3-yl)propyl]pyrimidine-2,4-diamine is Clc1cccc(-c2cccc(Nc3nccc(NCCCN4CC=NC4)n3)c2)c1.
What is the InChIKey of 2-N-[3-(3-chlorophenyl)phenyl]-4-N-[3-(2,4-dihydroimidazol-3-yl)propyl]pyrimidine-2,4-diamine?
The InChIKey is PMJITVPUALMFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6/c23-19-6-1-4-17(14-19)18-5-2-7-20(15-18)27-22-26-10-8-21(28-22)25-9-3-12-29-13-11-24-16-29/h1-2,4-8,10-11,14-15H,3,9,12-13,16H2,(H2,25,26,27,28).
What are the key properties of 2-N-[3-(3-chlorophenyl)phenyl]-4-N-[3-(2,4-dihydroimidazol-3-yl)propyl]pyrimidine-2,4-diamine?
2-N-[3-(3-chlorophenyl)phenyl]-4-N-[3-(2,4-dihydroimidazol-3-yl)propyl]pyrimidine-2,4-diamine has a molecular weight of 406.92 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-(3-chlorophenyl)phenyl]-4-N-[3-(2,4-dihydroimidazol-3-yl)propyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 90871154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).