5-[2,6-dimethoxy-4-[(E)-methoxyiminomethyl]phenyl]-3-methoxy-6-methyl-N-pentan-3-ylpyrazin-2-amine

C21H30N4O4 — CID 10001173

IUPAC5-[2,6-dimethoxy-4-[(E)-methoxyiminomethyl]phenyl]-3-methoxy-6-methyl-N-pentan-3-ylpyrazin-2-amine
SMILESCCC(CC)Nc1nc(C)c(-c2c(OC)cc(/C=N/OC)cc2OC)nc1OC
InChIInChI=1S/C21H30N4O4/c1-8-15(9-2)24-20-21(28-6)25-19(13(3)23-20)18-16(26-4)10-14(12-22-29-7)11-17(18)27-5/h10-12,15H,8-9H2,1-7H3,(H,23,24)/b22-12+
InChIKeyHBFXUNCJKGJWTB-WSDLNYQXSA-N
MW402.50 g/mol
LogP4.06
Rot. Bonds10

About 5-[2,6-dimethoxy-4-[(E)-methoxyiminomethyl]phenyl]-3-methoxy-6-methyl-N-pentan-3-ylpyrazin-2-amine

5-[2,6-dimethoxy-4-[(E)-methoxyiminomethyl]phenyl]-3-methoxy-6-methyl-N-pentan-3-ylpyrazin-2-amine (PubChem CID 10001173) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is 5-[2,6-dimethoxy-4-[(E)-methoxyiminomethyl]phenyl]-3-methoxy-6-methyl-N-pentan-3-ylpyrazin-2-amine.

Molecular Properties

Compound Name5-[2,6-dimethoxy-4-[(E)-methoxyiminomethyl]phenyl]-3-methoxy-6-methyl-N-pentan-3-ylpyrazin-2-amine
PubChem CID10001173
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Name5-[2,6-dimethoxy-4-[(E)-methoxyiminomethyl]phenyl]-3-methoxy-6-methyl-N-pentan-3-ylpyrazin-2-amine
SMILESCCC(CC)Nc1nc(C)c(-c2c(OC)cc(/C=N/OC)cc2OC)nc1OC
InChIInChI=1S/C21H30N4O4/c1-8-15(9-2)24-20-21(28-6)25-19(13(3)23-20)18-16(26-4)10-14(12-22-29-7)11-17(18)27-5/h10-12,15H,8-9H2,1-7H3,(H,23,24)/b22-12+
InChIKeyHBFXUNCJKGJWTB-WSDLNYQXSA-N
XLogP4.06
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2,6-dimethoxy-4-[(E)-methoxyiminomethyl]phenyl]-3-methoxy-6-methyl-N-pentan-3-ylpyrazin-2-amine?
The IUPAC name of 5-[2,6-dimethoxy-4-[(E)-methoxyiminomethyl]phenyl]-3-methoxy-6-methyl-N-pentan-3-ylpyrazin-2-amine (CID 10001173) is 5-[2,6-dimethoxy-4-[(E)-methoxyiminomethyl]phenyl]-3-methoxy-6-methyl-N-pentan-3-ylpyrazin-2-amine.
What is the SMILES notation for 5-[2,6-dimethoxy-4-[(E)-methoxyiminomethyl]phenyl]-3-methoxy-6-methyl-N-pentan-3-ylpyrazin-2-amine?
The canonical SMILES for 5-[2,6-dimethoxy-4-[(E)-methoxyiminomethyl]phenyl]-3-methoxy-6-methyl-N-pentan-3-ylpyrazin-2-amine is CCC(CC)Nc1nc(C)c(-c2c(OC)cc(/C=N/OC)cc2OC)nc1OC.
What is the InChIKey of 5-[2,6-dimethoxy-4-[(E)-methoxyiminomethyl]phenyl]-3-methoxy-6-methyl-N-pentan-3-ylpyrazin-2-amine?
The InChIKey is HBFXUNCJKGJWTB-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-8-15(9-2)24-20-21(28-6)25-19(13(3)23-20)18-16(26-4)10-14(12-22-29-7)11-17(18)27-5/h10-12,15H,8-9H2,1-7H3,(H,23,24)/b22-12+.
What are the key properties of 5-[2,6-dimethoxy-4-[(E)-methoxyiminomethyl]phenyl]-3-methoxy-6-methyl-N-pentan-3-ylpyrazin-2-amine?
5-[2,6-dimethoxy-4-[(E)-methoxyiminomethyl]phenyl]-3-methoxy-6-methyl-N-pentan-3-ylpyrazin-2-amine has a molecular weight of 402.50 g/mol, XLogP of 4.06, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-dimethoxy-4-[(E)-methoxyiminomethyl]phenyl]-3-methoxy-6-methyl-N-pentan-3-ylpyrazin-2-amine is sourced from PubChem (CID 10001173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).