5-[2,5-dimethoxy-3,6-dimethyl-4-[6-(3-methylbut-2-enoxy)-3-pyridinyl]phenyl]-N-(3-methylbut-2-enyl)pyrazin-2-amine

C29H36N4O3 — CID 142945222

IUPAC5-[2,5-dimethoxy-3,6-dimethyl-4-[6-(3-methylbut-2-enoxy)-3-pyridinyl]phenyl]-N-(3-methylbut-2-enyl)pyrazin-2-amine
SMILESCOc1c(C)c(-c2cnc(NCC=C(C)C)cn2)c(OC)c(C)c1-c1ccc(OCC=C(C)C)nc1
InChIInChI=1S/C29H36N4O3/c1-18(2)11-13-30-24-17-31-23(16-32-24)27-21(6)28(34-7)26(20(5)29(27)35-8)22-9-10-25(33-15-22)36-14-12-19(3)4/h9-12,15-17H,13-14H2,1-8H3,(H,30,32)
InChIKeyUJEKGEJQZNJSGF-UHFFFAOYSA-N
MW488.63 g/mol
LogP6.56
Rot. Bonds10

About 5-[2,5-dimethoxy-3,6-dimethyl-4-[6-(3-methylbut-2-enoxy)-3-pyridinyl]phenyl]-N-(3-methylbut-2-enyl)pyrazin-2-amine

5-[2,5-dimethoxy-3,6-dimethyl-4-[6-(3-methylbut-2-enoxy)-3-pyridinyl]phenyl]-N-(3-methylbut-2-enyl)pyrazin-2-amine (PubChem CID 142945222) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is 5-[2,5-dimethoxy-3,6-dimethyl-4-[6-(3-methylbut-2-enoxy)-3-pyridinyl]phenyl]-N-(3-methylbut-2-enyl)pyrazin-2-amine.

Molecular Properties

Compound Name5-[2,5-dimethoxy-3,6-dimethyl-4-[6-(3-methylbut-2-enoxy)-3-pyridinyl]phenyl]-N-(3-methylbut-2-enyl)pyrazin-2-amine
PubChem CID142945222
Molecular FormulaC29H36N4O3
Molecular Weight488.63 g/mol
Exact Mass488.28
IUPAC Name5-[2,5-dimethoxy-3,6-dimethyl-4-[6-(3-methylbut-2-enoxy)-3-pyridinyl]phenyl]-N-(3-methylbut-2-enyl)pyrazin-2-amine
SMILESCOc1c(C)c(-c2cnc(NCC=C(C)C)cn2)c(OC)c(C)c1-c1ccc(OCC=C(C)C)nc1
InChIInChI=1S/C29H36N4O3/c1-18(2)11-13-30-24-17-31-23(16-32-24)27-21(6)28(34-7)26(20(5)29(27)35-8)22-9-10-25(33-15-22)36-14-12-19(3)4/h9-12,15-17H,13-14H2,1-8H3,(H,30,32)
InChIKeyUJEKGEJQZNJSGF-UHFFFAOYSA-N
XLogP6.56
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2,5-dimethoxy-3,6-dimethyl-4-[6-(3-methylbut-2-enoxy)-3-pyridinyl]phenyl]-N-(3-methylbut-2-enyl)pyrazin-2-amine?
The IUPAC name of 5-[2,5-dimethoxy-3,6-dimethyl-4-[6-(3-methylbut-2-enoxy)-3-pyridinyl]phenyl]-N-(3-methylbut-2-enyl)pyrazin-2-amine (CID 142945222) is 5-[2,5-dimethoxy-3,6-dimethyl-4-[6-(3-methylbut-2-enoxy)-3-pyridinyl]phenyl]-N-(3-methylbut-2-enyl)pyrazin-2-amine.
What is the SMILES notation for 5-[2,5-dimethoxy-3,6-dimethyl-4-[6-(3-methylbut-2-enoxy)-3-pyridinyl]phenyl]-N-(3-methylbut-2-enyl)pyrazin-2-amine?
The canonical SMILES for 5-[2,5-dimethoxy-3,6-dimethyl-4-[6-(3-methylbut-2-enoxy)-3-pyridinyl]phenyl]-N-(3-methylbut-2-enyl)pyrazin-2-amine is COc1c(C)c(-c2cnc(NCC=C(C)C)cn2)c(OC)c(C)c1-c1ccc(OCC=C(C)C)nc1.
What is the InChIKey of 5-[2,5-dimethoxy-3,6-dimethyl-4-[6-(3-methylbut-2-enoxy)-3-pyridinyl]phenyl]-N-(3-methylbut-2-enyl)pyrazin-2-amine?
The InChIKey is UJEKGEJQZNJSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3/c1-18(2)11-13-30-24-17-31-23(16-32-24)27-21(6)28(34-7)26(20(5)29(27)35-8)22-9-10-25(33-15-22)36-14-12-19(3)4/h9-12,15-17H,13-14H2,1-8H3,(H,30,32).
What are the key properties of 5-[2,5-dimethoxy-3,6-dimethyl-4-[6-(3-methylbut-2-enoxy)-3-pyridinyl]phenyl]-N-(3-methylbut-2-enyl)pyrazin-2-amine?
5-[2,5-dimethoxy-3,6-dimethyl-4-[6-(3-methylbut-2-enoxy)-3-pyridinyl]phenyl]-N-(3-methylbut-2-enyl)pyrazin-2-amine has a molecular weight of 488.63 g/mol, XLogP of 6.56, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,5-dimethoxy-3,6-dimethyl-4-[6-(3-methylbut-2-enoxy)-3-pyridinyl]phenyl]-N-(3-methylbut-2-enyl)pyrazin-2-amine is sourced from PubChem (CID 142945222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).