2-N-benzyl-4-N-[3-(4-chlorophenoxy)propyl]-6-methylpyrimidine-2,4-diamine;hydrochloride

C21H24Cl2N4O — CID 44531381

IUPAC2-N-benzyl-4-N-[3-(4-chlorophenoxy)propyl]-6-methylpyrimidine-2,4-diamine;hydrochloride
SMILESCc1cc(NCCCOc2ccc(Cl)cc2)nc(NCc2ccccc2)n1.Cl
InChIInChI=1S/C21H23ClN4O.ClH/c1-16-14-20(23-12-5-13-27-19-10-8-18(22)9-11-19)26-21(25-16)24-15-17-6-3-2-4-7-17;/h2-4,6-11,14H,5,12-13,15H2,1H3,(H2,23,24,25,26);1H
InChIKeyAIZNITATWQAPNU-UHFFFAOYSA-N
MW419.36 g/mol
LogP5.35
Rot. Bonds9

About 2-N-benzyl-4-N-[3-(4-chlorophenoxy)propyl]-6-methylpyrimidine-2,4-diamine;hydrochloride

2-N-benzyl-4-N-[3-(4-chlorophenoxy)propyl]-6-methylpyrimidine-2,4-diamine;hydrochloride (PubChem CID 44531381) has the molecular formula C21H24Cl2N4O and a molecular weight of 419.36 g/mol. Its IUPAC name is 2-N-benzyl-4-N-[3-(4-chlorophenoxy)propyl]-6-methylpyrimidine-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name2-N-benzyl-4-N-[3-(4-chlorophenoxy)propyl]-6-methylpyrimidine-2,4-diamine;hydrochloride
PubChem CID44531381
Molecular FormulaC21H24Cl2N4O
Molecular Weight419.36 g/mol
Exact Mass418.13
IUPAC Name2-N-benzyl-4-N-[3-(4-chlorophenoxy)propyl]-6-methylpyrimidine-2,4-diamine;hydrochloride
SMILESCc1cc(NCCCOc2ccc(Cl)cc2)nc(NCc2ccccc2)n1.Cl
InChIInChI=1S/C21H23ClN4O.ClH/c1-16-14-20(23-12-5-13-27-19-10-8-18(22)9-11-19)26-21(25-16)24-15-17-6-3-2-4-7-17;/h2-4,6-11,14H,5,12-13,15H2,1H3,(H2,23,24,25,26);1H
InChIKeyAIZNITATWQAPNU-UHFFFAOYSA-N
XLogP5.35
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.36
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-4-N-[3-(4-chlorophenoxy)propyl]-6-methylpyrimidine-2,4-diamine;hydrochloride?
The IUPAC name of 2-N-benzyl-4-N-[3-(4-chlorophenoxy)propyl]-6-methylpyrimidine-2,4-diamine;hydrochloride (CID 44531381) is 2-N-benzyl-4-N-[3-(4-chlorophenoxy)propyl]-6-methylpyrimidine-2,4-diamine;hydrochloride.
What is the SMILES notation for 2-N-benzyl-4-N-[3-(4-chlorophenoxy)propyl]-6-methylpyrimidine-2,4-diamine;hydrochloride?
The canonical SMILES for 2-N-benzyl-4-N-[3-(4-chlorophenoxy)propyl]-6-methylpyrimidine-2,4-diamine;hydrochloride is Cc1cc(NCCCOc2ccc(Cl)cc2)nc(NCc2ccccc2)n1.Cl.
What is the InChIKey of 2-N-benzyl-4-N-[3-(4-chlorophenoxy)propyl]-6-methylpyrimidine-2,4-diamine;hydrochloride?
The InChIKey is AIZNITATWQAPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O.ClH/c1-16-14-20(23-12-5-13-27-19-10-8-18(22)9-11-19)26-21(25-16)24-15-17-6-3-2-4-7-17;/h2-4,6-11,14H,5,12-13,15H2,1H3,(H2,23,24,25,26);1H.
What are the key properties of 2-N-benzyl-4-N-[3-(4-chlorophenoxy)propyl]-6-methylpyrimidine-2,4-diamine;hydrochloride?
2-N-benzyl-4-N-[3-(4-chlorophenoxy)propyl]-6-methylpyrimidine-2,4-diamine;hydrochloride has a molecular weight of 419.36 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-4-N-[3-(4-chlorophenoxy)propyl]-6-methylpyrimidine-2,4-diamine;hydrochloride is sourced from PubChem (CID 44531381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).