4-N-[(4-chlorophenyl)methyl]-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine

C22H24ClN5 — CID 112891976

IUPAC4-N-[(4-chlorophenyl)methyl]-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESClc1ccc(CNc2ccnc(Nc3ccc(N4CCCCC4)cc3)n2)cc1
InChIInChI=1S/C22H24ClN5/c23-18-6-4-17(5-7-18)16-25-21-12-13-24-22(27-21)26-19-8-10-20(11-9-19)28-14-2-1-3-15-28/h4-13H,1-3,14-16H2,(H2,24,25,26,27)
InChIKeyLVEFNHOHBSIQIB-UHFFFAOYSA-N
MW393.92 g/mol
LogP5.48
Rot. Bonds6

About 4-N-[(4-chlorophenyl)methyl]-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine

4-N-[(4-chlorophenyl)methyl]-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 112891976) has the molecular formula C22H24ClN5 and a molecular weight of 393.92 g/mol. Its IUPAC name is 4-N-[(4-chlorophenyl)methyl]-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(4-chlorophenyl)methyl]-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
PubChem CID112891976
Molecular FormulaC22H24ClN5
Molecular Weight393.92 g/mol
Exact Mass393.17
IUPAC Name4-N-[(4-chlorophenyl)methyl]-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESClc1ccc(CNc2ccnc(Nc3ccc(N4CCCCC4)cc3)n2)cc1
InChIInChI=1S/C22H24ClN5/c23-18-6-4-17(5-7-18)16-25-21-12-13-24-22(27-21)26-19-8-10-20(11-9-19)28-14-2-1-3-15-28/h4-13H,1-3,14-16H2,(H2,24,25,26,27)
InChIKeyLVEFNHOHBSIQIB-UHFFFAOYSA-N
XLogP5.48
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.92
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-N-(4-piperidin-1-ylphenyl)-4-N-propylpyrimidine-2,4-diamine
CID 112881881
4-N-(2-methylpropyl)-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112883290
4-N-(4-piperidin-1-ylphenyl)-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112893631
4-N-(2-chlorophenyl)-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112903597
4-N-[(4-chlorophenyl)methyl]-2-N-(3,4-dimethylphenyl)pyrimidine-2,4-diamine
CID 112891930
4-N-propan-2-yl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112882085
2-N-[4-(dimethylamino)phenyl]-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112906073
5-N-[2-(4-chlorophenyl)ethyl]-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112956178
2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 116796160
2-N-butyl-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112883114
4-N-[(2-fluorophenyl)methyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112891199
4-N-[(4-chlorophenyl)methyl]-2-N-ethylpyrimidine-2,4-diamine
CID 80766149

Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-chlorophenyl)methyl]-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(4-chlorophenyl)methyl]-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine (CID 112891976) is 4-N-[(4-chlorophenyl)methyl]-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(4-chlorophenyl)methyl]-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(4-chlorophenyl)methyl]-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine is Clc1ccc(CNc2ccnc(Nc3ccc(N4CCCCC4)cc3)n2)cc1.
What is the InChIKey of 4-N-[(4-chlorophenyl)methyl]-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine?
The InChIKey is LVEFNHOHBSIQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5/c23-18-6-4-17(5-7-18)16-25-21-12-13-24-22(27-21)26-19-8-10-20(11-9-19)28-14-2-1-3-15-28/h4-13H,1-3,14-16H2,(H2,24,25,26,27).
What are the key properties of 4-N-[(4-chlorophenyl)methyl]-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine?
4-N-[(4-chlorophenyl)methyl]-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 393.92 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-chlorophenyl)methyl]-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112891976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).