N'-[5-bromo-2-methyl-4-(2-propylsulfanylpyrimidin-4-yl)oxyphenyl]-N-ethyl-N-methylmethanimidamide

C18H23BrN4OS — CID 155095438

IUPACN'-[5-bromo-2-methyl-4-(2-propylsulfanylpyrimidin-4-yl)oxyphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCCSc1nccc(Oc2cc(C)c(/N=C/N(C)CC)cc2Br)n1
InChIInChI=1S/C18H23BrN4OS/c1-5-9-25-18-20-8-7-17(22-18)24-16-10-13(3)15(11-14(16)19)21-12-23(4)6-2/h7-8,10-12H,5-6,9H2,1-4H3/b21-12+
InChIKeyFGRVFJMKIBEMCO-CIAFOILYSA-N
MW423.38 g/mol
LogP5.45
Rot. Bonds8

About N'-[5-bromo-2-methyl-4-(2-propylsulfanylpyrimidin-4-yl)oxyphenyl]-N-ethyl-N-methylmethanimidamide

N'-[5-bromo-2-methyl-4-(2-propylsulfanylpyrimidin-4-yl)oxyphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 155095438) has the molecular formula C18H23BrN4OS and a molecular weight of 423.38 g/mol. Its IUPAC name is N'-[5-bromo-2-methyl-4-(2-propylsulfanylpyrimidin-4-yl)oxyphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[5-bromo-2-methyl-4-(2-propylsulfanylpyrimidin-4-yl)oxyphenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID155095438
Molecular FormulaC18H23BrN4OS
Molecular Weight423.38 g/mol
Exact Mass422.08
IUPAC NameN'-[5-bromo-2-methyl-4-(2-propylsulfanylpyrimidin-4-yl)oxyphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCCSc1nccc(Oc2cc(C)c(/N=C/N(C)CC)cc2Br)n1
InChIInChI=1S/C18H23BrN4OS/c1-5-9-25-18-20-8-7-17(22-18)24-16-10-13(3)15(11-14(16)19)21-12-23(4)6-2/h7-8,10-12H,5-6,9H2,1-4H3/b21-12+
InChIKeyFGRVFJMKIBEMCO-CIAFOILYSA-N
XLogP5.45
TPSA50.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.38
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[5-bromo-2-methyl-4-(2-propylsulfanylpyrimidin-4-yl)oxyphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[5-bromo-2-methyl-4-(2-propylsulfanylpyrimidin-4-yl)oxyphenyl]-N-ethyl-N-methylmethanimidamide (CID 155095438) is N'-[5-bromo-2-methyl-4-(2-propylsulfanylpyrimidin-4-yl)oxyphenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[5-bromo-2-methyl-4-(2-propylsulfanylpyrimidin-4-yl)oxyphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[5-bromo-2-methyl-4-(2-propylsulfanylpyrimidin-4-yl)oxyphenyl]-N-ethyl-N-methylmethanimidamide is CCCSc1nccc(Oc2cc(C)c(/N=C/N(C)CC)cc2Br)n1.
What is the InChIKey of N'-[5-bromo-2-methyl-4-(2-propylsulfanylpyrimidin-4-yl)oxyphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is FGRVFJMKIBEMCO-CIAFOILYSA-N. The full InChI is InChI=1S/C18H23BrN4OS/c1-5-9-25-18-20-8-7-17(22-18)24-16-10-13(3)15(11-14(16)19)21-12-23(4)6-2/h7-8,10-12H,5-6,9H2,1-4H3/b21-12+.
What are the key properties of N'-[5-bromo-2-methyl-4-(2-propylsulfanylpyrimidin-4-yl)oxyphenyl]-N-ethyl-N-methylmethanimidamide?
N'-[5-bromo-2-methyl-4-(2-propylsulfanylpyrimidin-4-yl)oxyphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 423.38 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-bromo-2-methyl-4-(2-propylsulfanylpyrimidin-4-yl)oxyphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 155095438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).