2-N-[4-(dimethylamino)phenyl]-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine

C23H28N6 — CID 112906073

IUPAC2-N-[4-(dimethylamino)phenyl]-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESCN(C)c1ccc(Nc2nccc(Nc3ccc(N4CCCCC4)cc3)n2)cc1
InChIInChI=1S/C23H28N6/c1-28(2)20-10-6-19(7-11-20)26-23-24-15-14-22(27-23)25-18-8-12-21(13-9-18)29-16-4-3-5-17-29/h6-15H,3-5,16-17H2,1-2H3,(H2,24,25,26,27)
InChIKeyKGAREVOEBCADEB-UHFFFAOYSA-N
MW388.52 g/mol
LogP5.02
Rot. Bonds6

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

2-N-[4-(dimethylamino)phenyl]-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 112906073) has the molecular formula C23H28N6 and a molecular weight of 388.52 g/mol. Its IUPAC name is 2-N-[4-(dimethylamino)phenyl]-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(dimethylamino)phenyl]-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
PubChem CID112906073
Molecular FormulaC23H28N6
Molecular Weight388.52 g/mol
Exact Mass388.24
IUPAC Name2-N-[4-(dimethylamino)phenyl]-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESCN(C)c1ccc(Nc2nccc(Nc3ccc(N4CCCCC4)cc3)n2)cc1
InChIInChI=1S/C23H28N6/c1-28(2)20-10-6-19(7-11-20)26-23-24-15-14-22(27-23)25-18-8-12-21(13-9-18)29-16-4-3-5-17-29/h6-15H,3-5,16-17H2,1-2H3,(H2,24,25,26,27)
InChIKeyKGAREVOEBCADEB-UHFFFAOYSA-N
XLogP5.02
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.52
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-N-[4-(dimethylamino)phenyl]-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112968809
4-N-propan-2-yl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112882085
2-N-(4-piperidin-1-ylphenyl)-4-N-propylpyrimidine-2,4-diamine
CID 112881881
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112906145
2-N-butan-2-yl-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112883773
4-N-methyl-4-N-phenyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112902075
4-N-(2-methylpropyl)-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112883290
4-N-(2-chlorophenyl)-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112903597
2-N-[3-(dimethylamino)propyl]-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112887862
2-N-butyl-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112883114
4-N-(2,3-dimethylphenyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112902723
2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 116796160

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(dimethylamino)phenyl]-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(dimethylamino)phenyl]-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine (CID 112906073) is 2-N-[4-(dimethylamino)phenyl]-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(dimethylamino)phenyl]-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(dimethylamino)phenyl]-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine is CN(C)c1ccc(Nc2nccc(Nc3ccc(N4CCCCC4)cc3)n2)cc1.
What is the InChIKey of 2-N-[4-(dimethylamino)phenyl]-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine?
The InChIKey is KGAREVOEBCADEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6/c1-28(2)20-10-6-19(7-11-20)26-23-24-15-14-22(27-23)25-18-8-12-21(13-9-18)29-16-4-3-5-17-29/h6-15H,3-5,16-17H2,1-2H3,(H2,24,25,26,27).
What are the key properties of 2-N-[4-(dimethylamino)phenyl]-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine?
2-N-[4-(dimethylamino)phenyl]-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 388.52 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(dimethylamino)phenyl]-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112906073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).