4-N-(4-piperidin-1-ylphenyl)-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine

C21H24N6 — CID 112893631

IUPAC4-N-(4-piperidin-1-ylphenyl)-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
SMILESc1cncc(CNc2nccc(Nc3ccc(N4CCCCC4)cc3)n2)c1
InChIInChI=1S/C21H24N6/c1-2-13-27(14-3-1)19-8-6-18(7-9-19)25-20-10-12-23-21(26-20)24-16-17-5-4-11-22-15-17/h4-12,15H,1-3,13-14,16H2,(H2,23,24,25,26)
InChIKeyNPVUKNUETASZPK-UHFFFAOYSA-N
MW360.47 g/mol
LogP4.22
Rot. Bonds6

About 4-N-(4-piperidin-1-ylphenyl)-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine

4-N-(4-piperidin-1-ylphenyl)-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 112893631) has the molecular formula C21H24N6 and a molecular weight of 360.47 g/mol. Its IUPAC name is 4-N-(4-piperidin-1-ylphenyl)-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-piperidin-1-ylphenyl)-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
PubChem CID112893631
Molecular FormulaC21H24N6
Molecular Weight360.47 g/mol
Exact Mass360.21
IUPAC Name4-N-(4-piperidin-1-ylphenyl)-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
SMILESc1cncc(CNc2nccc(Nc3ccc(N4CCCCC4)cc3)n2)c1
InChIInChI=1S/C21H24N6/c1-2-13-27(14-3-1)19-8-6-18(7-9-19)25-20-10-12-23-21(26-20)24-16-17-5-4-11-22-15-17/h4-12,15H,1-3,13-14,16H2,(H2,23,24,25,26)
InChIKeyNPVUKNUETASZPK-UHFFFAOYSA-N
XLogP4.22
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.47
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-N-(4-piperidin-1-ylphenyl)-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-4-N-(4-piperidin-1-ylphenyl)-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 112873481
N-(4-piperidin-1-ylphenyl)-2-(pyridin-3-ylmethylamino)pyrimidine-4-carboxamide
CID 109307275
4-N-(4-bromophenyl)-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112893614
4-N-[(4-chlorophenyl)methyl]-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112891976
2-N-butyl-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112883114
2-N-butyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112883113
6-methyl-4-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112919680
2-(4-piperidin-1-ylanilino)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
CID 109258918
2-N-[4-(dimethylamino)phenyl]-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112906073
2-N-(4-piperidin-1-ylphenyl)-4-N-propylpyrimidine-2,4-diamine
CID 112881881
6-methyl-4-N-[4-(4-methylpiperidin-1-yl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112919678
4-N-cyclohexyl-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112884771

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-piperidin-1-ylphenyl)-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4-piperidin-1-ylphenyl)-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine (CID 112893631) is 4-N-(4-piperidin-1-ylphenyl)-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4-piperidin-1-ylphenyl)-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4-piperidin-1-ylphenyl)-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine is c1cncc(CNc2nccc(Nc3ccc(N4CCCCC4)cc3)n2)c1.
What is the InChIKey of 4-N-(4-piperidin-1-ylphenyl)-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is NPVUKNUETASZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6/c1-2-13-27(14-3-1)19-8-6-18(7-9-19)25-20-10-12-23-21(26-20)24-16-17-5-4-11-22-15-17/h4-12,15H,1-3,13-14,16H2,(H2,23,24,25,26).
What are the key properties of 4-N-(4-piperidin-1-ylphenyl)-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine?
4-N-(4-piperidin-1-ylphenyl)-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 360.47 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-piperidin-1-ylphenyl)-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112893631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).