N-[(Z)-1-(3,4-diethoxyphenyl)ethylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine

C22H22N4O3 — CID 9023464

IUPACN-[(Z)-1-(3,4-diethoxyphenyl)ethylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine
SMILESCCOc1ccc(/C(C)=N\Nc2ncnc3c2oc2ccccc23)cc1OCC
InChIInChI=1S/C22H22N4O3/c1-4-27-18-11-10-15(12-19(18)28-5-2)14(3)25-26-22-21-20(23-13-24-22)16-8-6-7-9-17(16)29-21/h6-13H,4-5H2,1-3H3,(H,23,24,26)/b25-14-
InChIKeyHFYTXCJBNCQLEH-QFEZKATASA-N
MW390.44 g/mol
LogP5.01
Rot. Bonds7

About N-[(Z)-1-(3,4-diethoxyphenyl)ethylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine

N-[(Z)-1-(3,4-diethoxyphenyl)ethylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine (PubChem CID 9023464) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-[(Z)-1-(3,4-diethoxyphenyl)ethylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(Z)-1-(3,4-diethoxyphenyl)ethylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine
PubChem CID9023464
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC NameN-[(Z)-1-(3,4-diethoxyphenyl)ethylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine
SMILESCCOc1ccc(/C(C)=N\Nc2ncnc3c2oc2ccccc23)cc1OCC
InChIInChI=1S/C22H22N4O3/c1-4-27-18-11-10-15(12-19(18)28-5-2)14(3)25-26-22-21-20(23-13-24-22)16-8-6-7-9-17(16)29-21/h6-13H,4-5H2,1-3H3,(H,23,24,26)/b25-14-
InChIKeyHFYTXCJBNCQLEH-QFEZKATASA-N
XLogP5.01
TPSA81.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.44
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-[(Z)-1-(3,4-diethoxyphenyl)ethylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[(Z)-1-(3,4-diethoxyphenyl)ethylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine (CID 9023464) is N-[(Z)-1-(3,4-diethoxyphenyl)ethylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(Z)-1-(3,4-diethoxyphenyl)ethylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[(Z)-1-(3,4-diethoxyphenyl)ethylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine is CCOc1ccc(/C(C)=N\Nc2ncnc3c2oc2ccccc23)cc1OCC.
What is the InChIKey of N-[(Z)-1-(3,4-diethoxyphenyl)ethylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine?
The InChIKey is HFYTXCJBNCQLEH-QFEZKATASA-N. The full InChI is InChI=1S/C22H22N4O3/c1-4-27-18-11-10-15(12-19(18)28-5-2)14(3)25-26-22-21-20(23-13-24-22)16-8-6-7-9-17(16)29-21/h6-13H,4-5H2,1-3H3,(H,23,24,26)/b25-14-.
What are the key properties of N-[(Z)-1-(3,4-diethoxyphenyl)ethylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine?
N-[(Z)-1-(3,4-diethoxyphenyl)ethylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine has a molecular weight of 390.44 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(3,4-diethoxyphenyl)ethylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 9023464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).