5-chloro-4-[[4-(4-chlorobutylsulfanyl)-3-methyl-2-pyridinyl]methyl]-2,6-dimethylpyrimidine

C17H21Cl2N3S — CID 57046992

IUPAC5-chloro-4-[[4-(4-chlorobutylsulfanyl)-3-methyl-2-pyridinyl]methyl]-2,6-dimethylpyrimidine
SMILESCc1nc(C)c(Cl)c(Cc2nccc(SCCCCCl)c2C)n1
InChIInChI=1S/C17H21Cl2N3S/c1-11-14(10-15-17(19)12(2)21-13(3)22-15)20-8-6-16(11)23-9-5-4-7-18/h6,8H,4-5,7,9-10H2,1-3H3
InChIKeyWWMLACZBPOIMIN-UHFFFAOYSA-N
MW370.35 g/mol
LogP5.15
Rot. Bonds7

About 5-chloro-4-[[4-(4-chlorobutylsulfanyl)-3-methyl-2-pyridinyl]methyl]-2,6-dimethylpyrimidine

5-chloro-4-[[4-(4-chlorobutylsulfanyl)-3-methyl-2-pyridinyl]methyl]-2,6-dimethylpyrimidine (PubChem CID 57046992) has the molecular formula C17H21Cl2N3S and a molecular weight of 370.35 g/mol. Its IUPAC name is 5-chloro-4-[[4-(4-chlorobutylsulfanyl)-3-methyl-2-pyridinyl]methyl]-2,6-dimethylpyrimidine.

Molecular Properties

Compound Name5-chloro-4-[[4-(4-chlorobutylsulfanyl)-3-methyl-2-pyridinyl]methyl]-2,6-dimethylpyrimidine
PubChem CID57046992
Molecular FormulaC17H21Cl2N3S
Molecular Weight370.35 g/mol
Exact Mass369.08
IUPAC Name5-chloro-4-[[4-(4-chlorobutylsulfanyl)-3-methyl-2-pyridinyl]methyl]-2,6-dimethylpyrimidine
SMILESCc1nc(C)c(Cl)c(Cc2nccc(SCCCCCl)c2C)n1
InChIInChI=1S/C17H21Cl2N3S/c1-11-14(10-15-17(19)12(2)21-13(3)22-15)20-8-6-16(11)23-9-5-4-7-18/h6,8H,4-5,7,9-10H2,1-3H3
InChIKeyWWMLACZBPOIMIN-UHFFFAOYSA-N
XLogP5.15
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.35
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-4-[[4-(4-chlorobutylsulfanyl)-3-methyl-2-pyridinyl]methyl]-2,6-dimethylpyrimidine?
The IUPAC name of 5-chloro-4-[[4-(4-chlorobutylsulfanyl)-3-methyl-2-pyridinyl]methyl]-2,6-dimethylpyrimidine (CID 57046992) is 5-chloro-4-[[4-(4-chlorobutylsulfanyl)-3-methyl-2-pyridinyl]methyl]-2,6-dimethylpyrimidine.
What is the SMILES notation for 5-chloro-4-[[4-(4-chlorobutylsulfanyl)-3-methyl-2-pyridinyl]methyl]-2,6-dimethylpyrimidine?
The canonical SMILES for 5-chloro-4-[[4-(4-chlorobutylsulfanyl)-3-methyl-2-pyridinyl]methyl]-2,6-dimethylpyrimidine is Cc1nc(C)c(Cl)c(Cc2nccc(SCCCCCl)c2C)n1.
What is the InChIKey of 5-chloro-4-[[4-(4-chlorobutylsulfanyl)-3-methyl-2-pyridinyl]methyl]-2,6-dimethylpyrimidine?
The InChIKey is WWMLACZBPOIMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2N3S/c1-11-14(10-15-17(19)12(2)21-13(3)22-15)20-8-6-16(11)23-9-5-4-7-18/h6,8H,4-5,7,9-10H2,1-3H3.
What are the key properties of 5-chloro-4-[[4-(4-chlorobutylsulfanyl)-3-methyl-2-pyridinyl]methyl]-2,6-dimethylpyrimidine?
5-chloro-4-[[4-(4-chlorobutylsulfanyl)-3-methyl-2-pyridinyl]methyl]-2,6-dimethylpyrimidine has a molecular weight of 370.35 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[4-(4-chlorobutylsulfanyl)-3-methyl-2-pyridinyl]methyl]-2,6-dimethylpyrimidine is sourced from PubChem (CID 57046992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).