4-chloro-N-[(2-chlorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine

C17H21Cl2N5S — CID 15567765

IUPAC4-chloro-N-[(2-chlorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine
SMILESCSc1c(Cl)nc(NCc2ccccc2Cl)nc1N1CCN(C)CC1
InChIInChI=1S/C17H21Cl2N5S/c1-23-7-9-24(10-8-23)16-14(25-2)15(19)21-17(22-16)20-11-12-5-3-4-6-13(12)18/h3-6H,7-11H2,1-2H3,(H,20,21,22)
InChIKeyIDWZFQOVBSMAMU-UHFFFAOYSA-N
MW398.36 g/mol
LogP3.87
Rot. Bonds5

About 4-chloro-N-[(2-chlorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine

4-chloro-N-[(2-chlorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine (PubChem CID 15567765) has the molecular formula C17H21Cl2N5S and a molecular weight of 398.36 g/mol. Its IUPAC name is 4-chloro-N-[(2-chlorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-N-[(2-chlorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine
PubChem CID15567765
Molecular FormulaC17H21Cl2N5S
Molecular Weight398.36 g/mol
Exact Mass397.09
IUPAC Name4-chloro-N-[(2-chlorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine
SMILESCSc1c(Cl)nc(NCc2ccccc2Cl)nc1N1CCN(C)CC1
InChIInChI=1S/C17H21Cl2N5S/c1-23-7-9-24(10-8-23)16-14(25-2)15(19)21-17(22-16)20-11-12-5-3-4-6-13(12)18/h3-6H,7-11H2,1-2H3,(H,20,21,22)
InChIKeyIDWZFQOVBSMAMU-UHFFFAOYSA-N
XLogP3.87
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2-chlorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine?
The IUPAC name of 4-chloro-N-[(2-chlorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine (CID 15567765) is 4-chloro-N-[(2-chlorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine.
What is the SMILES notation for 4-chloro-N-[(2-chlorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine?
The canonical SMILES for 4-chloro-N-[(2-chlorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine is CSc1c(Cl)nc(NCc2ccccc2Cl)nc1N1CCN(C)CC1.
What is the InChIKey of 4-chloro-N-[(2-chlorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine?
The InChIKey is IDWZFQOVBSMAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2N5S/c1-23-7-9-24(10-8-23)16-14(25-2)15(19)21-17(22-16)20-11-12-5-3-4-6-13(12)18/h3-6H,7-11H2,1-2H3,(H,20,21,22).
What are the key properties of 4-chloro-N-[(2-chlorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine?
4-chloro-N-[(2-chlorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine has a molecular weight of 398.36 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2-chlorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine is sourced from PubChem (CID 15567765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).