2-(4,4-dimethyl-1,3-diazinan-1-yl)-5-[2-(3-fluorophenyl)ethynyl]pyrazine

C18H19FN4 — CID 141314287

IUPAC2-(4,4-dimethyl-1,3-diazinan-1-yl)-5-[2-(3-fluorophenyl)ethynyl]pyrazine
SMILESCC1(C)CCN(c2cnc(C#Cc3cccc(F)c3)cn2)CN1
InChIInChI=1S/C18H19FN4/c1-18(2)8-9-23(13-22-18)17-12-20-16(11-21-17)7-6-14-4-3-5-15(19)10-14/h3-5,10-12,22H,8-9,13H2,1-2H3
InChIKeyUXMJYPKHVIDTTQ-UHFFFAOYSA-N
MW310.38 g/mol
LogP2.55
Rot. Bonds1

About 2-(4,4-dimethyl-1,3-diazinan-1-yl)-5-[2-(3-fluorophenyl)ethynyl]pyrazine

2-(4,4-dimethyl-1,3-diazinan-1-yl)-5-[2-(3-fluorophenyl)ethynyl]pyrazine (PubChem CID 141314287) has the molecular formula C18H19FN4 and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-(4,4-dimethyl-1,3-diazinan-1-yl)-5-[2-(3-fluorophenyl)ethynyl]pyrazine.

Molecular Properties

Compound Name2-(4,4-dimethyl-1,3-diazinan-1-yl)-5-[2-(3-fluorophenyl)ethynyl]pyrazine
PubChem CID141314287
Molecular FormulaC18H19FN4
Molecular Weight310.38 g/mol
Exact Mass310.16
IUPAC Name2-(4,4-dimethyl-1,3-diazinan-1-yl)-5-[2-(3-fluorophenyl)ethynyl]pyrazine
SMILESCC1(C)CCN(c2cnc(C#Cc3cccc(F)c3)cn2)CN1
InChIInChI=1S/C18H19FN4/c1-18(2)8-9-23(13-22-18)17-12-20-16(11-21-17)7-6-14-4-3-5-15(19)10-14/h3-5,10-12,22H,8-9,13H2,1-2H3
InChIKeyUXMJYPKHVIDTTQ-UHFFFAOYSA-N
XLogP2.55
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethyl-1,3-diazinan-1-yl)-5-[2-(3-fluorophenyl)ethynyl]pyrazine?
The IUPAC name of 2-(4,4-dimethyl-1,3-diazinan-1-yl)-5-[2-(3-fluorophenyl)ethynyl]pyrazine (CID 141314287) is 2-(4,4-dimethyl-1,3-diazinan-1-yl)-5-[2-(3-fluorophenyl)ethynyl]pyrazine.
What is the SMILES notation for 2-(4,4-dimethyl-1,3-diazinan-1-yl)-5-[2-(3-fluorophenyl)ethynyl]pyrazine?
The canonical SMILES for 2-(4,4-dimethyl-1,3-diazinan-1-yl)-5-[2-(3-fluorophenyl)ethynyl]pyrazine is CC1(C)CCN(c2cnc(C#Cc3cccc(F)c3)cn2)CN1.
What is the InChIKey of 2-(4,4-dimethyl-1,3-diazinan-1-yl)-5-[2-(3-fluorophenyl)ethynyl]pyrazine?
The InChIKey is UXMJYPKHVIDTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4/c1-18(2)8-9-23(13-22-18)17-12-20-16(11-21-17)7-6-14-4-3-5-15(19)10-14/h3-5,10-12,22H,8-9,13H2,1-2H3.
What are the key properties of 2-(4,4-dimethyl-1,3-diazinan-1-yl)-5-[2-(3-fluorophenyl)ethynyl]pyrazine?
2-(4,4-dimethyl-1,3-diazinan-1-yl)-5-[2-(3-fluorophenyl)ethynyl]pyrazine has a molecular weight of 310.38 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethyl-1,3-diazinan-1-yl)-5-[2-(3-fluorophenyl)ethynyl]pyrazine is sourced from PubChem (CID 141314287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).