2-N-benzyl-4-N-(4-chlorophenyl)-6-methylpyrimidine-2,4-diamine

C18H17ClN4 — CID 697231

IUPAC2-N-benzyl-4-N-(4-chlorophenyl)-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccc(Cl)cc2)nc(NCc2ccccc2)n1
InChIInChI=1S/C18H17ClN4/c1-13-11-17(22-16-9-7-15(19)8-10-16)23-18(21-13)20-12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H2,20,21,22,23)
InChIKeyLUXQVTQTDWHZFI-UHFFFAOYSA-N
MW324.82 g/mol
LogP4.79
Rot. Bonds5

About 2-N-benzyl-4-N-(4-chlorophenyl)-6-methylpyrimidine-2,4-diamine

2-N-benzyl-4-N-(4-chlorophenyl)-6-methylpyrimidine-2,4-diamine (PubChem CID 697231) has the molecular formula C18H17ClN4 and a molecular weight of 324.82 g/mol. Its IUPAC name is 2-N-benzyl-4-N-(4-chlorophenyl)-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-benzyl-4-N-(4-chlorophenyl)-6-methylpyrimidine-2,4-diamine
PubChem CID697231
Molecular FormulaC18H17ClN4
Molecular Weight324.82 g/mol
Exact Mass324.11
IUPAC Name2-N-benzyl-4-N-(4-chlorophenyl)-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccc(Cl)cc2)nc(NCc2ccccc2)n1
InChIInChI=1S/C18H17ClN4/c1-13-11-17(22-16-9-7-15(19)8-10-16)23-18(21-13)20-12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H2,20,21,22,23)
InChIKeyLUXQVTQTDWHZFI-UHFFFAOYSA-N
XLogP4.79
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.82
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-4-N-(4-chlorophenyl)-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-benzyl-4-N-(4-chlorophenyl)-6-methylpyrimidine-2,4-diamine (CID 697231) is 2-N-benzyl-4-N-(4-chlorophenyl)-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-benzyl-4-N-(4-chlorophenyl)-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-benzyl-4-N-(4-chlorophenyl)-6-methylpyrimidine-2,4-diamine is Cc1cc(Nc2ccc(Cl)cc2)nc(NCc2ccccc2)n1.
What is the InChIKey of 2-N-benzyl-4-N-(4-chlorophenyl)-6-methylpyrimidine-2,4-diamine?
The InChIKey is LUXQVTQTDWHZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4/c1-13-11-17(22-16-9-7-15(19)8-10-16)23-18(21-13)20-12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H2,20,21,22,23).
What are the key properties of 2-N-benzyl-4-N-(4-chlorophenyl)-6-methylpyrimidine-2,4-diamine?
2-N-benzyl-4-N-(4-chlorophenyl)-6-methylpyrimidine-2,4-diamine has a molecular weight of 324.82 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-4-N-(4-chlorophenyl)-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 697231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).