2-[4-[3-hydroxy-5-imino-4-(4-oxo-3H-quinazolin-2-yl)-2H-pyrrol-1-yl]phenyl]acetic acid

C20H16N4O4 — CID 135816322

IUPAC2-[4-[3-hydroxy-5-imino-4-(4-oxo-3H-quinazolin-2-yl)-2H-pyrrol-1-yl]phenyl]acetic acid
SMILES[H]/N=C1/C(c2nc3ccccc3c(=O)[nH]2)=C(O)CN1c1ccc(CC(=O)O)cc1
InChIInChI=1S/C20H16N4O4/c21-18-17(19-22-14-4-2-1-3-13(14)20(28)23-19)15(25)10-24(18)12-7-5-11(6-8-12)9-16(26)27/h1-8,21,25H,9-10H2,(H,26,27)(H,22,23,28)/b21-18-
InChIKeyJJWPZEIVOXWCRU-UZYVYHOESA-N
MW376.37 g/mol
LogP2.32
Rot. Bonds4

About 2-[4-[3-hydroxy-5-imino-4-(4-oxo-3H-quinazolin-2-yl)-2H-pyrrol-1-yl]phenyl]acetic acid

2-[4-[3-hydroxy-5-imino-4-(4-oxo-3H-quinazolin-2-yl)-2H-pyrrol-1-yl]phenyl]acetic acid (PubChem CID 135816322) has the molecular formula C20H16N4O4 and a molecular weight of 376.37 g/mol. Its IUPAC name is 2-[4-[3-hydroxy-5-imino-4-(4-oxo-3H-quinazolin-2-yl)-2H-pyrrol-1-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-hydroxy-5-imino-4-(4-oxo-3H-quinazolin-2-yl)-2H-pyrrol-1-yl]phenyl]acetic acid
PubChem CID135816322
Molecular FormulaC20H16N4O4
Molecular Weight376.37 g/mol
Exact Mass376.12
IUPAC Name2-[4-[3-hydroxy-5-imino-4-(4-oxo-3H-quinazolin-2-yl)-2H-pyrrol-1-yl]phenyl]acetic acid
SMILES[H]/N=C1/C(c2nc3ccccc3c(=O)[nH]2)=C(O)CN1c1ccc(CC(=O)O)cc1
InChIInChI=1S/C20H16N4O4/c21-18-17(19-22-14-4-2-1-3-13(14)20(28)23-19)15(25)10-24(18)12-7-5-11(6-8-12)9-16(26)27/h1-8,21,25H,9-10H2,(H,26,27)(H,22,23,28)/b21-18-
InChIKeyJJWPZEIVOXWCRU-UZYVYHOESA-N
XLogP2.32
TPSA130.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[3-hydroxy-5-imino-4-(4-oxo-3H-quinazolin-2-yl)-2H-pyrrol-1-yl]phenyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[4-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetate
CID 136724108
2-[5-hydroxy-7-imino-1-(4-methoxyphenyl)-3,4-dihydro-2H-azepin-6-yl]-3H-quinazolin-4-one
CID 135556436
2-[3-hydroxy-5-imino-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-4-yl]-3H-quinazolin-4-one
CID 135816325
2-(1-benzyl-4-hydroxy-6-imino-2,3-dihydropyridin-5-yl)-3H-quinazolin-4-one
CID 135579999
6-bromo-2-[3-hydroxy-5-imino-1-(4-methoxyphenyl)-2H-pyrrol-4-yl]-3H-quinazolin-4-one
CID 135424159
6-bromo-2-[1-(3,5-dimethylphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one
CID 135496616
4-(1H-benzimidazol-2-yl)-1-(3,5-dichlorophenyl)-5-imino-2H-pyrrol-3-ol
CID 135398824
2-[4-[3-hydroxy-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]phenyl]acetic acid
CID 135534186
N-[3-hydroxy-5-imino-4-(4-oxo-3H-quinazolin-2-yl)-2H-pyrrol-1-yl]-3-methoxybenzamide
CID 135507114
methyl 2-[4-[3-hydroxy-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]phenyl]acetate
CID 136724704
4-(1H-benzimidazol-2-yl)-5-imino-1-(4-propoxyphenyl)-2H-pyrrol-3-ol
CID 136724105
6-bromo-2-[1-(2-ethoxyphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one
CID 135420573

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-hydroxy-5-imino-4-(4-oxo-3H-quinazolin-2-yl)-2H-pyrrol-1-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[3-hydroxy-5-imino-4-(4-oxo-3H-quinazolin-2-yl)-2H-pyrrol-1-yl]phenyl]acetic acid (CID 135816322) is 2-[4-[3-hydroxy-5-imino-4-(4-oxo-3H-quinazolin-2-yl)-2H-pyrrol-1-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-hydroxy-5-imino-4-(4-oxo-3H-quinazolin-2-yl)-2H-pyrrol-1-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[3-hydroxy-5-imino-4-(4-oxo-3H-quinazolin-2-yl)-2H-pyrrol-1-yl]phenyl]acetic acid is [H]/N=C1/C(c2nc3ccccc3c(=O)[nH]2)=C(O)CN1c1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[3-hydroxy-5-imino-4-(4-oxo-3H-quinazolin-2-yl)-2H-pyrrol-1-yl]phenyl]acetic acid?
The InChIKey is JJWPZEIVOXWCRU-UZYVYHOESA-N. The full InChI is InChI=1S/C20H16N4O4/c21-18-17(19-22-14-4-2-1-3-13(14)20(28)23-19)15(25)10-24(18)12-7-5-11(6-8-12)9-16(26)27/h1-8,21,25H,9-10H2,(H,26,27)(H,22,23,28)/b21-18-.
What are the key properties of 2-[4-[3-hydroxy-5-imino-4-(4-oxo-3H-quinazolin-2-yl)-2H-pyrrol-1-yl]phenyl]acetic acid?
2-[4-[3-hydroxy-5-imino-4-(4-oxo-3H-quinazolin-2-yl)-2H-pyrrol-1-yl]phenyl]acetic acid has a molecular weight of 376.37 g/mol, XLogP of 2.32, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-hydroxy-5-imino-4-(4-oxo-3H-quinazolin-2-yl)-2H-pyrrol-1-yl]phenyl]acetic acid is sourced from PubChem (CID 135816322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).