6-methyl-2-N-pentyl-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine

C21H31N5 — CID 112925545

IUPAC6-methyl-2-N-pentyl-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESCCCCCNc1nc(C)cc(Nc2ccc(N3CCCCC3)cc2)n1
InChIInChI=1S/C21H31N5/c1-3-4-6-13-22-21-23-17(2)16-20(25-21)24-18-9-11-19(12-10-18)26-14-7-5-8-15-26/h9-12,16H,3-8,13-15H2,1-2H3,(H2,22,23,24,25)
InChIKeyPAXYQUFDGZMSEW-UHFFFAOYSA-N
MW353.51 g/mol
LogP5.12
Rot. Bonds8

About 6-methyl-2-N-pentyl-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine

6-methyl-2-N-pentyl-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 112925545) has the molecular formula C21H31N5 and a molecular weight of 353.51 g/mol. Its IUPAC name is 6-methyl-2-N-pentyl-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-methyl-2-N-pentyl-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
PubChem CID112925545
Molecular FormulaC21H31N5
Molecular Weight353.51 g/mol
Exact Mass353.26
IUPAC Name6-methyl-2-N-pentyl-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESCCCCCNc1nc(C)cc(Nc2ccc(N3CCCCC3)cc2)n1
InChIInChI=1S/C21H31N5/c1-3-4-6-13-22-21-23-17(2)16-20(25-21)24-18-9-11-19(12-10-18)26-14-7-5-8-15-26/h9-12,16H,3-8,13-15H2,1-2H3,(H2,22,23,24,25)
InChIKeyPAXYQUFDGZMSEW-UHFFFAOYSA-N
XLogP5.12
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.51
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-N-(3-methoxypropyl)-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112912013
6-N-butyl-2-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112867983
4-N-(4-ethylphenyl)-6-methyl-2-N-pentylpyrimidine-2,4-diamine
CID 112925498
2-N-butyl-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112883114
2-N-benzyl-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112915742
6-methyl-2-N-pentyl-4-N-phenylpyrimidine-2,4-diamine
CID 112925484
2-N-(4-ethylphenyl)-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112928742
2-hydrazinyl-6-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-4-amine
CID 80906686
2-N-butyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112883113
4-N-(3,5-dimethylphenyl)-6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112928292
2-N-(4-ethoxyphenyl)-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112930929
6-methyl-N-(4-piperidin-1-ylphenyl)-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 112909558

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-N-pentyl-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 6-methyl-2-N-pentyl-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine (CID 112925545) is 6-methyl-2-N-pentyl-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-methyl-2-N-pentyl-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-methyl-2-N-pentyl-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine is CCCCCNc1nc(C)cc(Nc2ccc(N3CCCCC3)cc2)n1.
What is the InChIKey of 6-methyl-2-N-pentyl-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine?
The InChIKey is PAXYQUFDGZMSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5/c1-3-4-6-13-22-21-23-17(2)16-20(25-21)24-18-9-11-19(12-10-18)26-14-7-5-8-15-26/h9-12,16H,3-8,13-15H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 6-methyl-2-N-pentyl-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine?
6-methyl-2-N-pentyl-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 353.51 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-N-pentyl-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112925545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).