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

C20H18N4O2 — CID 135454347

IUPAC2-[3-hydroxy-5-imino-1-(2-phenylethyl)-2H-pyrrol-4-yl]-3H-quinazolin-4-one
SMILES[H]/N=C1/C(c2nc3ccccc3c(=O)[nH]2)=C(O)CN1CCc1ccccc1
InChIInChI=1S/C20H18N4O2/c21-18-17(19-22-15-9-5-4-8-14(15)20(26)23-19)16(25)12-24(18)11-10-13-6-2-1-3-7-13/h1-9,21,25H,10-12H2,(H,22,23,26)/b21-18-
InChIKeyDHTLVVJANBMCRU-UZYVYHOESA-N
MW346.39 g/mol
LogP2.73
Rot. Bonds4

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

2-[3-hydroxy-5-imino-1-(2-phenylethyl)-2H-pyrrol-4-yl]-3H-quinazolin-4-one (PubChem CID 135454347) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 2-[3-hydroxy-5-imino-1-(2-phenylethyl)-2H-pyrrol-4-yl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[3-hydroxy-5-imino-1-(2-phenylethyl)-2H-pyrrol-4-yl]-3H-quinazolin-4-one
PubChem CID135454347
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name2-[3-hydroxy-5-imino-1-(2-phenylethyl)-2H-pyrrol-4-yl]-3H-quinazolin-4-one
SMILES[H]/N=C1/C(c2nc3ccccc3c(=O)[nH]2)=C(O)CN1CCc1ccccc1
InChIInChI=1S/C20H18N4O2/c21-18-17(19-22-15-9-5-4-8-14(15)20(26)23-19)16(25)12-24(18)11-10-13-6-2-1-3-7-13/h1-9,21,25H,10-12H2,(H,22,23,26)/b21-18-
InChIKeyDHTLVVJANBMCRU-UZYVYHOESA-N
XLogP2.73
TPSA93.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-phenylethyl)-2H-pyrrol-4-yl]-3H-quinazolin-4-one?
The IUPAC name of 2-[3-hydroxy-5-imino-1-(2-phenylethyl)-2H-pyrrol-4-yl]-3H-quinazolin-4-one (CID 135454347) is 2-[3-hydroxy-5-imino-1-(2-phenylethyl)-2H-pyrrol-4-yl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[3-hydroxy-5-imino-1-(2-phenylethyl)-2H-pyrrol-4-yl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[3-hydroxy-5-imino-1-(2-phenylethyl)-2H-pyrrol-4-yl]-3H-quinazolin-4-one is [H]/N=C1/C(c2nc3ccccc3c(=O)[nH]2)=C(O)CN1CCc1ccccc1.
What is the InChIKey of 2-[3-hydroxy-5-imino-1-(2-phenylethyl)-2H-pyrrol-4-yl]-3H-quinazolin-4-one?
The InChIKey is DHTLVVJANBMCRU-UZYVYHOESA-N. The full InChI is InChI=1S/C20H18N4O2/c21-18-17(19-22-15-9-5-4-8-14(15)20(26)23-19)16(25)12-24(18)11-10-13-6-2-1-3-7-13/h1-9,21,25H,10-12H2,(H,22,23,26)/b21-18-.
What are the key properties of 2-[3-hydroxy-5-imino-1-(2-phenylethyl)-2H-pyrrol-4-yl]-3H-quinazolin-4-one?
2-[3-hydroxy-5-imino-1-(2-phenylethyl)-2H-pyrrol-4-yl]-3H-quinazolin-4-one has a molecular weight of 346.39 g/mol, XLogP of 2.73, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-5-imino-1-(2-phenylethyl)-2H-pyrrol-4-yl]-3H-quinazolin-4-one is sourced from PubChem (CID 135454347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).