4-[(E)-N-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]-2-(diethylaminomethyl)phenol

C23H25N5O2 — CID 135770978

IUPAC4-[(E)-N-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]-2-(diethylaminomethyl)phenol
SMILESCCN(CC)Cc1cc(/C(C)=N/Nc2ncnc3c2oc2ccccc23)ccc1O
InChIInChI=1S/C23H25N5O2/c1-4-28(5-2)13-17-12-16(10-11-19(17)29)15(3)26-27-23-22-21(24-14-25-23)18-8-6-7-9-20(18)30-22/h6-12,14,29H,4-5,13H2,1-3H3,(H,24,25,27)/b26-15+
InChIKeyJZZUMRSABLWYME-CVKSISIWSA-N
MW403.49 g/mol
LogP4.76
Rot. Bonds7

About 4-[(E)-N-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]-2-(diethylaminomethyl)phenol

4-[(E)-N-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]-2-(diethylaminomethyl)phenol (PubChem CID 135770978) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 4-[(E)-N-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]-2-(diethylaminomethyl)phenol.

Molecular Properties

Compound Name4-[(E)-N-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]-2-(diethylaminomethyl)phenol
PubChem CID135770978
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name4-[(E)-N-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]-2-(diethylaminomethyl)phenol
SMILESCCN(CC)Cc1cc(/C(C)=N/Nc2ncnc3c2oc2ccccc23)ccc1O
InChIInChI=1S/C23H25N5O2/c1-4-28(5-2)13-17-12-16(10-11-19(17)29)15(3)26-27-23-22-21(24-14-25-23)18-8-6-7-9-20(18)30-22/h6-12,14,29H,4-5,13H2,1-3H3,(H,24,25,27)/b26-15+
InChIKeyJZZUMRSABLWYME-CVKSISIWSA-N
XLogP4.76
TPSA86.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-(3,4-diethoxyphenyl)ethylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 9023464
2-[(E)-N-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]-5-methoxyphenol
CID 135770959
4-[(E)-N-[(3,5-dichloro-2-pyridinyl)amino]-C-methylcarbonimidoyl]-2-(diethylaminomethyl)phenol
CID 135571802
N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 9023507
2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)phenol
CID 664112
N-(cyclooctylideneamino)-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 9023405
2-[(E)-([1]benzofuro[3,2-d]pyrimidin-4-ylhydrazinylidene)methyl]-4,6-dibromophenol
CID 135684918
N-[(4-methylcyclohexylidene)amino]-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 9023366
N-[(E)-1-[3-(diethylaminomethyl)-4-hydroxyphenyl]ethylideneamino]-2,5-dimethylfuran-3-carboxamide
CID 135588317
N-propan-2-yl-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 4678850
N-[(Z)-(2-fluorophenyl)methylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 9300130
N-[[4-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)phenyl]methyl]acetamide
CID 155947499

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-N-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]-2-(diethylaminomethyl)phenol?
The IUPAC name of 4-[(E)-N-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]-2-(diethylaminomethyl)phenol (CID 135770978) is 4-[(E)-N-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]-2-(diethylaminomethyl)phenol.
What is the SMILES notation for 4-[(E)-N-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]-2-(diethylaminomethyl)phenol?
The canonical SMILES for 4-[(E)-N-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]-2-(diethylaminomethyl)phenol is CCN(CC)Cc1cc(/C(C)=N/Nc2ncnc3c2oc2ccccc23)ccc1O.
What is the InChIKey of 4-[(E)-N-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]-2-(diethylaminomethyl)phenol?
The InChIKey is JZZUMRSABLWYME-CVKSISIWSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-4-28(5-2)13-17-12-16(10-11-19(17)29)15(3)26-27-23-22-21(24-14-25-23)18-8-6-7-9-20(18)30-22/h6-12,14,29H,4-5,13H2,1-3H3,(H,24,25,27)/b26-15+.
What are the key properties of 4-[(E)-N-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]-2-(diethylaminomethyl)phenol?
4-[(E)-N-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]-2-(diethylaminomethyl)phenol has a molecular weight of 403.49 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-N-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]-2-(diethylaminomethyl)phenol is sourced from PubChem (CID 135770978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).