5-[4-(2-fluoroethyl)-2,6-dimethoxyphenyl]-3-methoxy-6-methyl-N-pentylpyrazin-2-amine

C21H30FN3O3 — CID 70103420

IUPAC5-[4-(2-fluoroethyl)-2,6-dimethoxyphenyl]-3-methoxy-6-methyl-N-pentylpyrazin-2-amine
SMILESCCCCCNc1nc(C)c(-c2c(OC)cc(CCF)cc2OC)nc1OC
InChIInChI=1S/C21H30FN3O3/c1-6-7-8-11-23-20-21(28-5)25-19(14(2)24-20)18-16(26-3)12-15(9-10-22)13-17(18)27-4/h12-13H,6-11H2,1-5H3,(H,23,24)
InChIKeyBBCOIWGZLGMQBV-UHFFFAOYSA-N
MW391.49 g/mol
LogP4.59
Rot. Bonds11

About 5-[4-(2-fluoroethyl)-2,6-dimethoxyphenyl]-3-methoxy-6-methyl-N-pentylpyrazin-2-amine

5-[4-(2-fluoroethyl)-2,6-dimethoxyphenyl]-3-methoxy-6-methyl-N-pentylpyrazin-2-amine (PubChem CID 70103420) has the molecular formula C21H30FN3O3 and a molecular weight of 391.49 g/mol. Its IUPAC name is 5-[4-(2-fluoroethyl)-2,6-dimethoxyphenyl]-3-methoxy-6-methyl-N-pentylpyrazin-2-amine.

Molecular Properties

Compound Name5-[4-(2-fluoroethyl)-2,6-dimethoxyphenyl]-3-methoxy-6-methyl-N-pentylpyrazin-2-amine
PubChem CID70103420
Molecular FormulaC21H30FN3O3
Molecular Weight391.49 g/mol
Exact Mass391.23
IUPAC Name5-[4-(2-fluoroethyl)-2,6-dimethoxyphenyl]-3-methoxy-6-methyl-N-pentylpyrazin-2-amine
SMILESCCCCCNc1nc(C)c(-c2c(OC)cc(CCF)cc2OC)nc1OC
InChIInChI=1S/C21H30FN3O3/c1-6-7-8-11-23-20-21(28-5)25-19(14(2)24-20)18-16(26-3)12-15(9-10-22)13-17(18)27-4/h12-13H,6-11H2,1-5H3,(H,23,24)
InChIKeyBBCOIWGZLGMQBV-UHFFFAOYSA-N
XLogP4.59
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-fluoroethyl)-2,6-dimethoxyphenyl]-3-methoxy-6-methyl-N-pentylpyrazin-2-amine?
The IUPAC name of 5-[4-(2-fluoroethyl)-2,6-dimethoxyphenyl]-3-methoxy-6-methyl-N-pentylpyrazin-2-amine (CID 70103420) is 5-[4-(2-fluoroethyl)-2,6-dimethoxyphenyl]-3-methoxy-6-methyl-N-pentylpyrazin-2-amine.
What is the SMILES notation for 5-[4-(2-fluoroethyl)-2,6-dimethoxyphenyl]-3-methoxy-6-methyl-N-pentylpyrazin-2-amine?
The canonical SMILES for 5-[4-(2-fluoroethyl)-2,6-dimethoxyphenyl]-3-methoxy-6-methyl-N-pentylpyrazin-2-amine is CCCCCNc1nc(C)c(-c2c(OC)cc(CCF)cc2OC)nc1OC.
What is the InChIKey of 5-[4-(2-fluoroethyl)-2,6-dimethoxyphenyl]-3-methoxy-6-methyl-N-pentylpyrazin-2-amine?
The InChIKey is BBCOIWGZLGMQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3O3/c1-6-7-8-11-23-20-21(28-5)25-19(14(2)24-20)18-16(26-3)12-15(9-10-22)13-17(18)27-4/h12-13H,6-11H2,1-5H3,(H,23,24).
What are the key properties of 5-[4-(2-fluoroethyl)-2,6-dimethoxyphenyl]-3-methoxy-6-methyl-N-pentylpyrazin-2-amine?
5-[4-(2-fluoroethyl)-2,6-dimethoxyphenyl]-3-methoxy-6-methyl-N-pentylpyrazin-2-amine has a molecular weight of 391.49 g/mol, XLogP of 4.59, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-fluoroethyl)-2,6-dimethoxyphenyl]-3-methoxy-6-methyl-N-pentylpyrazin-2-amine is sourced from PubChem (CID 70103420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).