4-N-benzyl-6-N-(2-chloro-3-pyridinyl)-4-N-methylpyrimidine-4,5,6-triamine

C17H17ClN6 — CID 22539688

IUPAC4-N-benzyl-6-N-(2-chloro-3-pyridinyl)-4-N-methylpyrimidine-4,5,6-triamine
SMILESCN(Cc1ccccc1)c1ncnc(Nc2cccnc2Cl)c1N
InChIInChI=1S/C17H17ClN6/c1-24(10-12-6-3-2-4-7-12)17-14(19)16(21-11-22-17)23-13-8-5-9-20-15(13)18/h2-9,11H,10,19H2,1H3,(H,21,22,23)
InChIKeyNZNMJLWFBYHPQJ-UHFFFAOYSA-N
MW340.82 g/mol
LogP3.49
Rot. Bonds5

About 4-N-benzyl-6-N-(2-chloro-3-pyridinyl)-4-N-methylpyrimidine-4,5,6-triamine

4-N-benzyl-6-N-(2-chloro-3-pyridinyl)-4-N-methylpyrimidine-4,5,6-triamine (PubChem CID 22539688) has the molecular formula C17H17ClN6 and a molecular weight of 340.82 g/mol. Its IUPAC name is 4-N-benzyl-6-N-(2-chloro-3-pyridinyl)-4-N-methylpyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-benzyl-6-N-(2-chloro-3-pyridinyl)-4-N-methylpyrimidine-4,5,6-triamine
PubChem CID22539688
Molecular FormulaC17H17ClN6
Molecular Weight340.82 g/mol
Exact Mass340.12
IUPAC Name4-N-benzyl-6-N-(2-chloro-3-pyridinyl)-4-N-methylpyrimidine-4,5,6-triamine
SMILESCN(Cc1ccccc1)c1ncnc(Nc2cccnc2Cl)c1N
InChIInChI=1S/C17H17ClN6/c1-24(10-12-6-3-2-4-7-12)17-14(19)16(21-11-22-17)23-13-8-5-9-20-15(13)18/h2-9,11H,10,19H2,1H3,(H,21,22,23)
InChIKeyNZNMJLWFBYHPQJ-UHFFFAOYSA-N
XLogP3.49
TPSA79.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.82
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-N-(2-chloro-3-pyridinyl)-4-N,4-N-bis(2-methylpropyl)pyrimidine-4,5,6-triamine
CID 19141069
4-N-benzyl-6-N-(2,5-dimethylphenyl)-4-N-methylpyrimidine-4,5,6-triamine
CID 22539498
4-N-benzyl-4-N-methyl-6-N-(5-methyl-2-pyridinyl)pyrimidine-4,5,6-triamine
CID 22539657
4-N-benzyl-4-N-methyl-6-N-(2-phenylethyl)pyrimidine-4,5,6-triamine
CID 22539520
4-N-benzyl-4-N-methyl-6-N-propylpyrimidine-4,5,6-triamine
CID 22539506
4-N-benzyl-4-N-methyl-6-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-4,5,6-triamine
CID 22539468
4-N-benzyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-methylpyrimidine-4,5,6-triamine
CID 22539575
4-N-benzyl-6-N-[(4-fluorophenyl)methyl]-4-N-methylpyrimidine-4,5,6-triamine
CID 22539666
4-N-(2-chloro-3-pyridinyl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,5,6-triamine
CID 19134754
N'-[5-amino-6-[benzyl(methyl)amino]pyrimidin-4-yl]-2,4-dichlorobenzohydrazide
CID 22539627
2-[4-[[5-amino-6-[benzyl(methyl)amino]pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22539486
4-N-(2-chloro-3-pyridinyl)-6-N-(4-fluorophenyl)pyrimidine-4,5,6-triamine
CID 19149079

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-6-N-(2-chloro-3-pyridinyl)-4-N-methylpyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-benzyl-6-N-(2-chloro-3-pyridinyl)-4-N-methylpyrimidine-4,5,6-triamine (CID 22539688) is 4-N-benzyl-6-N-(2-chloro-3-pyridinyl)-4-N-methylpyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-benzyl-6-N-(2-chloro-3-pyridinyl)-4-N-methylpyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-benzyl-6-N-(2-chloro-3-pyridinyl)-4-N-methylpyrimidine-4,5,6-triamine is CN(Cc1ccccc1)c1ncnc(Nc2cccnc2Cl)c1N.
What is the InChIKey of 4-N-benzyl-6-N-(2-chloro-3-pyridinyl)-4-N-methylpyrimidine-4,5,6-triamine?
The InChIKey is NZNMJLWFBYHPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6/c1-24(10-12-6-3-2-4-7-12)17-14(19)16(21-11-22-17)23-13-8-5-9-20-15(13)18/h2-9,11H,10,19H2,1H3,(H,21,22,23).
What are the key properties of 4-N-benzyl-6-N-(2-chloro-3-pyridinyl)-4-N-methylpyrimidine-4,5,6-triamine?
4-N-benzyl-6-N-(2-chloro-3-pyridinyl)-4-N-methylpyrimidine-4,5,6-triamine has a molecular weight of 340.82 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-6-N-(2-chloro-3-pyridinyl)-4-N-methylpyrimidine-4,5,6-triamine is sourced from PubChem (CID 22539688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).