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

C20H18N4O2 — CID 135454435

IUPAC2-[1-(3,5-dimethylphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one
SMILES[H]/N=C1/C(c2nc3ccccc3c(=O)[nH]2)=C(O)CN1c1cc(C)cc(C)c1
InChIInChI=1S/C20H18N4O2/c1-11-7-12(2)9-13(8-11)24-10-16(25)17(18(24)21)19-22-15-6-4-3-5-14(15)20(26)23-19/h3-9,21,25H,10H2,1-2H3,(H,22,23,26)/b21-18-
InChIKeyLFFNDDKIMBIXEX-UZYVYHOESA-N
MW346.39 g/mol
LogP3.31
Rot. Bonds2

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

2-[1-(3,5-dimethylphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one (PubChem CID 135454435) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 2-[1-(3,5-dimethylphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[1-(3,5-dimethylphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one
PubChem CID135454435
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name2-[1-(3,5-dimethylphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one
SMILES[H]/N=C1/C(c2nc3ccccc3c(=O)[nH]2)=C(O)CN1c1cc(C)cc(C)c1
InChIInChI=1S/C20H18N4O2/c1-11-7-12(2)9-13(8-11)24-10-16(25)17(18(24)21)19-22-15-6-4-3-5-14(15)20(26)23-19/h3-9,21,25H,10H2,1-2H3,(H,22,23,26)/b21-18-
InChIKeyLFFNDDKIMBIXEX-UZYVYHOESA-N
XLogP3.31
TPSA93.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.31
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-[1-(3,5-dimethylphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one?
The IUPAC name of 2-[1-(3,5-dimethylphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one (CID 135454435) is 2-[1-(3,5-dimethylphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[1-(3,5-dimethylphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[1-(3,5-dimethylphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one is [H]/N=C1/C(c2nc3ccccc3c(=O)[nH]2)=C(O)CN1c1cc(C)cc(C)c1.
What is the InChIKey of 2-[1-(3,5-dimethylphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one?
The InChIKey is LFFNDDKIMBIXEX-UZYVYHOESA-N. The full InChI is InChI=1S/C20H18N4O2/c1-11-7-12(2)9-13(8-11)24-10-16(25)17(18(24)21)19-22-15-6-4-3-5-14(15)20(26)23-19/h3-9,21,25H,10H2,1-2H3,(H,22,23,26)/b21-18-.
What are the key properties of 2-[1-(3,5-dimethylphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one?
2-[1-(3,5-dimethylphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one has a molecular weight of 346.39 g/mol, XLogP of 3.31, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,5-dimethylphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one is sourced from PubChem (CID 135454435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).