N'-[2,5-dimethyl-4-[2-(3-methylbutylsulfanyl)pyrimidin-4-yl]oxyphenyl]-N-ethyl-N-methylmethanimidamide

C21H30N4OS — CID 155095419

IUPACN'-[2,5-dimethyl-4-[2-(3-methylbutylsulfanyl)pyrimidin-4-yl]oxyphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Oc2ccnc(SCCC(C)C)n2)cc1C
InChIInChI=1S/C21H30N4OS/c1-7-25(6)14-23-18-12-17(5)19(13-16(18)4)26-20-8-10-22-21(24-20)27-11-9-15(2)3/h8,10,12-15H,7,9,11H2,1-6H3/b23-14+
InChIKeyXNIMHPOKIGCUFG-OEAKJJBVSA-N
MW386.57 g/mol
LogP5.64
Rot. Bonds9

About N'-[2,5-dimethyl-4-[2-(3-methylbutylsulfanyl)pyrimidin-4-yl]oxyphenyl]-N-ethyl-N-methylmethanimidamide

N'-[2,5-dimethyl-4-[2-(3-methylbutylsulfanyl)pyrimidin-4-yl]oxyphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 155095419) has the molecular formula C21H30N4OS and a molecular weight of 386.57 g/mol. Its IUPAC name is N'-[2,5-dimethyl-4-[2-(3-methylbutylsulfanyl)pyrimidin-4-yl]oxyphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[2,5-dimethyl-4-[2-(3-methylbutylsulfanyl)pyrimidin-4-yl]oxyphenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID155095419
Molecular FormulaC21H30N4OS
Molecular Weight386.57 g/mol
Exact Mass386.21
IUPAC NameN'-[2,5-dimethyl-4-[2-(3-methylbutylsulfanyl)pyrimidin-4-yl]oxyphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Oc2ccnc(SCCC(C)C)n2)cc1C
InChIInChI=1S/C21H30N4OS/c1-7-25(6)14-23-18-12-17(5)19(13-16(18)4)26-20-8-10-22-21(24-20)27-11-9-15(2)3/h8,10,12-15H,7,9,11H2,1-6H3/b23-14+
InChIKeyXNIMHPOKIGCUFG-OEAKJJBVSA-N
XLogP5.64
TPSA50.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.57
LogP ≤ 55.64
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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Related Compounds

N'-[2,5-dimethyl-4-[2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-yl]oxyphenyl]-N-ethyl-N-methylmethanimidamide
CID 155095396
N'-[5-bromo-2-methyl-4-(2-propylsulfanylpyrimidin-4-yl)oxyphenyl]-N-ethyl-N-methylmethanimidamide
CID 155095438
N'-[2,5-dimethyl-4-[4-(4-methylsulfanylphenyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide
CID 68598189
N'-[4-[(4-bromo-5-tert-butyl-1,3-thiazol-2-yl)oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 58214472
N-ethyl-N-methyl-N'-[2-methyl-6-(4-methylpentoxy)-3-pyridinyl]methanimidamide
CID 25159030
N'-[4-[4-chloro-3-(1,1,2,2-tetrafluoroethylsulfanyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 90358578
N'-[4-(4-bromo-3-iodophenoxy)-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 68589913
N-ethyl-N'-[4-[3-(2-hydroxyethyl)phenoxy]-2,5-dimethylphenyl]-N-methylmethanimidamide
CID 69040886
N-ethyl-N'-[4-[3-(1-methoxy-2-phenylethyl)phenoxy]-2,5-dimethylphenyl]-N-methylmethanimidamide
CID 69042396
N-ethyl-N'-[4-[3-fluoro-5-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-methylmethanimidamide
CID 58214447
N'-[4-(4-chloro-3-propan-2-ylphenoxy)-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 142439547
N'-[4-[3,3-bis(trimethylsilyl)propoxy]-5-(difluoromethyl)-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 141498795

Frequently Asked Questions

What is the IUPAC name of N'-[2,5-dimethyl-4-[2-(3-methylbutylsulfanyl)pyrimidin-4-yl]oxyphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[2,5-dimethyl-4-[2-(3-methylbutylsulfanyl)pyrimidin-4-yl]oxyphenyl]-N-ethyl-N-methylmethanimidamide (CID 155095419) is N'-[2,5-dimethyl-4-[2-(3-methylbutylsulfanyl)pyrimidin-4-yl]oxyphenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[2,5-dimethyl-4-[2-(3-methylbutylsulfanyl)pyrimidin-4-yl]oxyphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[2,5-dimethyl-4-[2-(3-methylbutylsulfanyl)pyrimidin-4-yl]oxyphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(Oc2ccnc(SCCC(C)C)n2)cc1C.
What is the InChIKey of N'-[2,5-dimethyl-4-[2-(3-methylbutylsulfanyl)pyrimidin-4-yl]oxyphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is XNIMHPOKIGCUFG-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H30N4OS/c1-7-25(6)14-23-18-12-17(5)19(13-16(18)4)26-20-8-10-22-21(24-20)27-11-9-15(2)3/h8,10,12-15H,7,9,11H2,1-6H3/b23-14+.
What are the key properties of N'-[2,5-dimethyl-4-[2-(3-methylbutylsulfanyl)pyrimidin-4-yl]oxyphenyl]-N-ethyl-N-methylmethanimidamide?
N'-[2,5-dimethyl-4-[2-(3-methylbutylsulfanyl)pyrimidin-4-yl]oxyphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 386.57 g/mol, XLogP of 5.64, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2,5-dimethyl-4-[2-(3-methylbutylsulfanyl)pyrimidin-4-yl]oxyphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 155095419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).