N-[(4-chlorophenyl)methyl]-N'-(6-imidazol-1-yl-2-methylsulfanylpyrimidin-4-yl)ethane-1,2-diamine;propane;hydrochloride

C20H28Cl2N6S — CID 142040053

IUPACN-[(4-chlorophenyl)methyl]-N'-(6-imidazol-1-yl-2-methylsulfanylpyrimidin-4-yl)ethane-1,2-diamine;propane;hydrochloride
SMILESCCC.CSc1nc(NCCNCc2ccc(Cl)cc2)cc(-n2ccnc2)n1.Cl
InChIInChI=1S/C17H19ClN6S.C3H8.ClH/c1-25-17-22-15(10-16(23-17)24-9-8-20-12-24)21-7-6-19-11-13-2-4-14(18)5-3-13;1-3-2;/h2-5,8-10,12,19H,6-7,11H2,1H3,(H,21,22,23);3H2,1-2H3;1H
InChIKeyMAKOMQLWZYGJOQ-UHFFFAOYSA-N
MW455.46 g/mol
LogP5.08
Rot. Bonds8

About N-[(4-chlorophenyl)methyl]-N'-(6-imidazol-1-yl-2-methylsulfanylpyrimidin-4-yl)ethane-1,2-diamine;propane;hydrochloride

N-[(4-chlorophenyl)methyl]-N'-(6-imidazol-1-yl-2-methylsulfanylpyrimidin-4-yl)ethane-1,2-diamine;propane;hydrochloride (PubChem CID 142040053) has the molecular formula C20H28Cl2N6S and a molecular weight of 455.46 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-N'-(6-imidazol-1-yl-2-methylsulfanylpyrimidin-4-yl)ethane-1,2-diamine;propane;hydrochloride.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-N'-(6-imidazol-1-yl-2-methylsulfanylpyrimidin-4-yl)ethane-1,2-diamine;propane;hydrochloride
PubChem CID142040053
Molecular FormulaC20H28Cl2N6S
Molecular Weight455.46 g/mol
Exact Mass454.15
IUPAC NameN-[(4-chlorophenyl)methyl]-N'-(6-imidazol-1-yl-2-methylsulfanylpyrimidin-4-yl)ethane-1,2-diamine;propane;hydrochloride
SMILESCCC.CSc1nc(NCCNCc2ccc(Cl)cc2)cc(-n2ccnc2)n1.Cl
InChIInChI=1S/C17H19ClN6S.C3H8.ClH/c1-25-17-22-15(10-16(23-17)24-9-8-20-12-24)21-7-6-19-11-13-2-4-14(18)5-3-13;1-3-2;/h2-5,8-10,12,19H,6-7,11H2,1H3,(H,21,22,23);3H2,1-2H3;1H
InChIKeyMAKOMQLWZYGJOQ-UHFFFAOYSA-N
XLogP5.08
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.46
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-[(4-chlorophenyl)methyl]-N'-(6-imidazol-1-yl-2-methylsulfanylpyrimidin-4-yl)ethane-1,2-diamine;propane;hydrochloride?
The IUPAC name of N-[(4-chlorophenyl)methyl]-N'-(6-imidazol-1-yl-2-methylsulfanylpyrimidin-4-yl)ethane-1,2-diamine;propane;hydrochloride (CID 142040053) is N-[(4-chlorophenyl)methyl]-N'-(6-imidazol-1-yl-2-methylsulfanylpyrimidin-4-yl)ethane-1,2-diamine;propane;hydrochloride.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-N'-(6-imidazol-1-yl-2-methylsulfanylpyrimidin-4-yl)ethane-1,2-diamine;propane;hydrochloride?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-N'-(6-imidazol-1-yl-2-methylsulfanylpyrimidin-4-yl)ethane-1,2-diamine;propane;hydrochloride is CCC.CSc1nc(NCCNCc2ccc(Cl)cc2)cc(-n2ccnc2)n1.Cl.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-N'-(6-imidazol-1-yl-2-methylsulfanylpyrimidin-4-yl)ethane-1,2-diamine;propane;hydrochloride?
The InChIKey is MAKOMQLWZYGJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6S.C3H8.ClH/c1-25-17-22-15(10-16(23-17)24-9-8-20-12-24)21-7-6-19-11-13-2-4-14(18)5-3-13;1-3-2;/h2-5,8-10,12,19H,6-7,11H2,1H3,(H,21,22,23);3H2,1-2H3;1H.
What are the key properties of N-[(4-chlorophenyl)methyl]-N'-(6-imidazol-1-yl-2-methylsulfanylpyrimidin-4-yl)ethane-1,2-diamine;propane;hydrochloride?
N-[(4-chlorophenyl)methyl]-N'-(6-imidazol-1-yl-2-methylsulfanylpyrimidin-4-yl)ethane-1,2-diamine;propane;hydrochloride has a molecular weight of 455.46 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-N'-(6-imidazol-1-yl-2-methylsulfanylpyrimidin-4-yl)ethane-1,2-diamine;propane;hydrochloride is sourced from PubChem (CID 142040053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).