5-chloro-N-[[4-[3-(2-chloroethylsulfanyl)propylsulfanyl]-3-methyl-2-pyridinyl]methyl]-2,6-dimethylpyrimidin-4-amine;hydrochloride

C18H25Cl3N4S2 — CID 22460731

IUPAC5-chloro-N-[[4-[3-(2-chloroethylsulfanyl)propylsulfanyl]-3-methyl-2-pyridinyl]methyl]-2,6-dimethylpyrimidin-4-amine;hydrochloride
SMILESCc1nc(C)c(Cl)c(NCc2nccc(SCCCSCCCl)c2C)n1.Cl
InChIInChI=1S/C18H24Cl2N4S2.ClH/c1-12-15(11-22-18-17(20)13(2)23-14(3)24-18)21-7-5-16(12)26-9-4-8-25-10-6-19;/h5,7H,4,6,8-11H2,1-3H3,(H,22,23,24);1H
InChIKeyWERIAYBFYXFTRM-UHFFFAOYSA-N
MW467.92 g/mol
LogP5.94
Rot. Bonds10

About 5-chloro-N-[[4-[3-(2-chloroethylsulfanyl)propylsulfanyl]-3-methyl-2-pyridinyl]methyl]-2,6-dimethylpyrimidin-4-amine;hydrochloride

5-chloro-N-[[4-[3-(2-chloroethylsulfanyl)propylsulfanyl]-3-methyl-2-pyridinyl]methyl]-2,6-dimethylpyrimidin-4-amine;hydrochloride (PubChem CID 22460731) has the molecular formula C18H25Cl3N4S2 and a molecular weight of 467.92 g/mol. Its IUPAC name is 5-chloro-N-[[4-[3-(2-chloroethylsulfanyl)propylsulfanyl]-3-methyl-2-pyridinyl]methyl]-2,6-dimethylpyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound Name5-chloro-N-[[4-[3-(2-chloroethylsulfanyl)propylsulfanyl]-3-methyl-2-pyridinyl]methyl]-2,6-dimethylpyrimidin-4-amine;hydrochloride
PubChem CID22460731
Molecular FormulaC18H25Cl3N4S2
Molecular Weight467.92 g/mol
Exact Mass466.06
IUPAC Name5-chloro-N-[[4-[3-(2-chloroethylsulfanyl)propylsulfanyl]-3-methyl-2-pyridinyl]methyl]-2,6-dimethylpyrimidin-4-amine;hydrochloride
SMILESCc1nc(C)c(Cl)c(NCc2nccc(SCCCSCCCl)c2C)n1.Cl
InChIInChI=1S/C18H24Cl2N4S2.ClH/c1-12-15(11-22-18-17(20)13(2)23-14(3)24-18)21-7-5-16(12)26-9-4-8-25-10-6-19;/h5,7H,4,6,8-11H2,1-3H3,(H,22,23,24);1H
InChIKeyWERIAYBFYXFTRM-UHFFFAOYSA-N
XLogP5.94
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.92
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[4-[3-(2-chloroethylsulfanyl)propylsulfanyl]-3-methyl-2-pyridinyl]methyl]-2,6-dimethylpyrimidin-4-amine;hydrochloride?
The IUPAC name of 5-chloro-N-[[4-[3-(2-chloroethylsulfanyl)propylsulfanyl]-3-methyl-2-pyridinyl]methyl]-2,6-dimethylpyrimidin-4-amine;hydrochloride (CID 22460731) is 5-chloro-N-[[4-[3-(2-chloroethylsulfanyl)propylsulfanyl]-3-methyl-2-pyridinyl]methyl]-2,6-dimethylpyrimidin-4-amine;hydrochloride.
What is the SMILES notation for 5-chloro-N-[[4-[3-(2-chloroethylsulfanyl)propylsulfanyl]-3-methyl-2-pyridinyl]methyl]-2,6-dimethylpyrimidin-4-amine;hydrochloride?
The canonical SMILES for 5-chloro-N-[[4-[3-(2-chloroethylsulfanyl)propylsulfanyl]-3-methyl-2-pyridinyl]methyl]-2,6-dimethylpyrimidin-4-amine;hydrochloride is Cc1nc(C)c(Cl)c(NCc2nccc(SCCCSCCCl)c2C)n1.Cl.
What is the InChIKey of 5-chloro-N-[[4-[3-(2-chloroethylsulfanyl)propylsulfanyl]-3-methyl-2-pyridinyl]methyl]-2,6-dimethylpyrimidin-4-amine;hydrochloride?
The InChIKey is WERIAYBFYXFTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24Cl2N4S2.ClH/c1-12-15(11-22-18-17(20)13(2)23-14(3)24-18)21-7-5-16(12)26-9-4-8-25-10-6-19;/h5,7H,4,6,8-11H2,1-3H3,(H,22,23,24);1H.
What are the key properties of 5-chloro-N-[[4-[3-(2-chloroethylsulfanyl)propylsulfanyl]-3-methyl-2-pyridinyl]methyl]-2,6-dimethylpyrimidin-4-amine;hydrochloride?
5-chloro-N-[[4-[3-(2-chloroethylsulfanyl)propylsulfanyl]-3-methyl-2-pyridinyl]methyl]-2,6-dimethylpyrimidin-4-amine;hydrochloride has a molecular weight of 467.92 g/mol, XLogP of 5.94, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[4-[3-(2-chloroethylsulfanyl)propylsulfanyl]-3-methyl-2-pyridinyl]methyl]-2,6-dimethylpyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 22460731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).