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

C19H23F3N4OS — CID 155095396

IUPACN'-[2,5-dimethyl-4-[2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-yl]oxyphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Oc2ccnc(SCCC(F)(F)F)n2)cc1C
InChIInChI=1S/C19H23F3N4OS/c1-5-26(4)12-24-15-10-14(3)16(11-13(15)2)27-17-6-8-23-18(25-17)28-9-7-19(20,21)22/h6,8,10-12H,5,7,9H2,1-4H3/b24-12+
InChIKeyODVHDHVQQSEXJN-WYMPLXKRSA-N
MW412.48 g/mol
LogP5.54
Rot. Bonds8

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

N'-[2,5-dimethyl-4-[2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-yl]oxyphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 155095396) has the molecular formula C19H23F3N4OS and a molecular weight of 412.48 g/mol. Its IUPAC name is N'-[2,5-dimethyl-4-[2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-yl]oxyphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[2,5-dimethyl-4-[2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-yl]oxyphenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID155095396
Molecular FormulaC19H23F3N4OS
Molecular Weight412.48 g/mol
Exact Mass412.15
IUPAC NameN'-[2,5-dimethyl-4-[2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-yl]oxyphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Oc2ccnc(SCCC(F)(F)F)n2)cc1C
InChIInChI=1S/C19H23F3N4OS/c1-5-26(4)12-24-15-10-14(3)16(11-13(15)2)27-17-6-8-23-18(25-17)28-9-7-19(20,21)22/h6,8,10-12H,5,7,9H2,1-4H3/b24-12+
InChIKeyODVHDHVQQSEXJN-WYMPLXKRSA-N
XLogP5.54
TPSA50.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.48
LogP ≤ 55.54
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'-[2,5-dimethyl-4-[2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-yl]oxyphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[2,5-dimethyl-4-[2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-yl]oxyphenyl]-N-ethyl-N-methylmethanimidamide (CID 155095396) is N'-[2,5-dimethyl-4-[2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-yl]oxyphenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[2,5-dimethyl-4-[2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-yl]oxyphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[2,5-dimethyl-4-[2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-yl]oxyphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(Oc2ccnc(SCCC(F)(F)F)n2)cc1C.
What is the InChIKey of N'-[2,5-dimethyl-4-[2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-yl]oxyphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is ODVHDHVQQSEXJN-WYMPLXKRSA-N. The full InChI is InChI=1S/C19H23F3N4OS/c1-5-26(4)12-24-15-10-14(3)16(11-13(15)2)27-17-6-8-23-18(25-17)28-9-7-19(20,21)22/h6,8,10-12H,5,7,9H2,1-4H3/b24-12+.
What are the key properties of N'-[2,5-dimethyl-4-[2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-yl]oxyphenyl]-N-ethyl-N-methylmethanimidamide?
N'-[2,5-dimethyl-4-[2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-yl]oxyphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 412.48 g/mol, XLogP of 5.54, 8 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-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-yl]oxyphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 155095396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).