2-[3-hydroxy-5-imino-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-4-yl]-3H-quinazolin-4-one

C21H20N4O3 — CID 135816325

IUPAC2-[3-hydroxy-5-imino-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-4-yl]-3H-quinazolin-4-one
SMILES[H]/N=C1/C(c2nc3ccccc3c(=O)[nH]2)=C(O)CN1CCc1ccc(OC)cc1
InChIInChI=1S/C21H20N4O3/c1-28-14-8-6-13(7-9-14)10-11-25-12-17(26)18(19(25)22)20-23-16-5-3-2-4-15(16)21(27)24-20/h2-9,22,26H,10-12H2,1H3,(H,23,24,27)/b22-19-
InChIKeyQJKSYWGPGFMWRR-QOCHGBHMSA-N
MW376.42 g/mol
LogP2.74
Rot. Bonds5

About 2-[3-hydroxy-5-imino-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-4-yl]-3H-quinazolin-4-one

2-[3-hydroxy-5-imino-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-4-yl]-3H-quinazolin-4-one (PubChem CID 135816325) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 2-[3-hydroxy-5-imino-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-4-yl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[3-hydroxy-5-imino-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-4-yl]-3H-quinazolin-4-one
PubChem CID135816325
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name2-[3-hydroxy-5-imino-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-4-yl]-3H-quinazolin-4-one
SMILES[H]/N=C1/C(c2nc3ccccc3c(=O)[nH]2)=C(O)CN1CCc1ccc(OC)cc1
InChIInChI=1S/C21H20N4O3/c1-28-14-8-6-13(7-9-14)10-11-25-12-17(26)18(19(25)22)20-23-16-5-3-2-4-15(16)21(27)24-20/h2-9,22,26H,10-12H2,1H3,(H,23,24,27)/b22-19-
InChIKeyQJKSYWGPGFMWRR-QOCHGBHMSA-N
XLogP2.74
TPSA102.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-5-imino-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-4-yl]-3H-quinazolin-4-one?
The IUPAC name of 2-[3-hydroxy-5-imino-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-4-yl]-3H-quinazolin-4-one (CID 135816325) is 2-[3-hydroxy-5-imino-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-4-yl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[3-hydroxy-5-imino-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-4-yl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[3-hydroxy-5-imino-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-4-yl]-3H-quinazolin-4-one is [H]/N=C1/C(c2nc3ccccc3c(=O)[nH]2)=C(O)CN1CCc1ccc(OC)cc1.
What is the InChIKey of 2-[3-hydroxy-5-imino-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-4-yl]-3H-quinazolin-4-one?
The InChIKey is QJKSYWGPGFMWRR-QOCHGBHMSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-28-14-8-6-13(7-9-14)10-11-25-12-17(26)18(19(25)22)20-23-16-5-3-2-4-15(16)21(27)24-20/h2-9,22,26H,10-12H2,1H3,(H,23,24,27)/b22-19-.
What are the key properties of 2-[3-hydroxy-5-imino-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-4-yl]-3H-quinazolin-4-one?
2-[3-hydroxy-5-imino-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-4-yl]-3H-quinazolin-4-one has a molecular weight of 376.42 g/mol, XLogP of 2.74, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-5-imino-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-4-yl]-3H-quinazolin-4-one is sourced from PubChem (CID 135816325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).