2-(1-benzyl-4-hydroxy-6-imino-2,3-dihydropyridin-5-yl)-3H-quinazolin-4-one

C20H18N4O2 — CID 135579999

IUPAC2-(1-benzyl-4-hydroxy-6-imino-2,3-dihydropyridin-5-yl)-3H-quinazolin-4-one
SMILES[H]/N=C1/C(c2nc3ccccc3c(=O)[nH]2)=C(O)CCN1Cc1ccccc1
InChIInChI=1S/C20H18N4O2/c21-18-17(19-22-15-9-5-4-8-14(15)20(26)23-19)16(25)10-11-24(18)12-13-6-2-1-3-7-13/h1-9,21,25H,10-12H2,(H,22,23,26)/b21-18-
InChIKeyKERJHTBQENTGTJ-UZYVYHOESA-N
MW346.39 g/mol
LogP3.08
Rot. Bonds3

About 2-(1-benzyl-4-hydroxy-6-imino-2,3-dihydropyridin-5-yl)-3H-quinazolin-4-one

2-(1-benzyl-4-hydroxy-6-imino-2,3-dihydropyridin-5-yl)-3H-quinazolin-4-one (PubChem CID 135579999) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 2-(1-benzyl-4-hydroxy-6-imino-2,3-dihydropyridin-5-yl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(1-benzyl-4-hydroxy-6-imino-2,3-dihydropyridin-5-yl)-3H-quinazolin-4-one
PubChem CID135579999
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name2-(1-benzyl-4-hydroxy-6-imino-2,3-dihydropyridin-5-yl)-3H-quinazolin-4-one
SMILES[H]/N=C1/C(c2nc3ccccc3c(=O)[nH]2)=C(O)CCN1Cc1ccccc1
InChIInChI=1S/C20H18N4O2/c21-18-17(19-22-15-9-5-4-8-14(15)20(26)23-19)16(25)10-11-24(18)12-13-6-2-1-3-7-13/h1-9,21,25H,10-12H2,(H,22,23,26)/b21-18-
InChIKeyKERJHTBQENTGTJ-UZYVYHOESA-N
XLogP3.08
TPSA93.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-hydroxy-5-imino-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-4-yl]-3H-quinazolin-4-one
CID 135816325
2-[5-hydroxy-7-imino-1-(4-methoxyphenyl)-3,4-dihydro-2H-azepin-6-yl]-3H-quinazolin-4-one
CID 135556436
2-[4-[3-hydroxy-5-imino-4-(4-oxo-3H-quinazolin-2-yl)-2H-pyrrol-1-yl]phenyl]acetic acid
CID 135816322
4-(1H-benzimidazol-2-yl)-5-imino-1-(2-phenylethyl)-2H-pyrrol-3-ol
CID 135491329
2-(4-oxo-3H-quinazolin-2-yl)-3H-quinazolin-4-one
CID 135465251
6-bromo-2-[1-(furan-2-ylmethyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one
CID 135505915
N-[3-hydroxy-5-imino-4-(4-oxo-3H-quinazolin-2-yl)-2H-pyrrol-1-yl]-3-methoxybenzamide
CID 135507114
4-(1H-benzimidazol-2-yl)-5-imino-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2H-pyrrol-3-ol
CID 136724087
4-(1H-benzimidazol-2-yl)-5-imino-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-3-ol
CID 135587955
6-bromo-2-[1-(2-ethoxyphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one
CID 135420573
6-bromo-2-[3-hydroxy-5-imino-1-(2-methoxyphenyl)-2H-pyrrol-4-yl]-3H-quinazolin-4-one
CID 135424158
5-imino-1-(2-phenylethyl)-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724660

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-4-hydroxy-6-imino-2,3-dihydropyridin-5-yl)-3H-quinazolin-4-one?
The IUPAC name of 2-(1-benzyl-4-hydroxy-6-imino-2,3-dihydropyridin-5-yl)-3H-quinazolin-4-one (CID 135579999) is 2-(1-benzyl-4-hydroxy-6-imino-2,3-dihydropyridin-5-yl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-(1-benzyl-4-hydroxy-6-imino-2,3-dihydropyridin-5-yl)-3H-quinazolin-4-one?
The canonical SMILES for 2-(1-benzyl-4-hydroxy-6-imino-2,3-dihydropyridin-5-yl)-3H-quinazolin-4-one is [H]/N=C1/C(c2nc3ccccc3c(=O)[nH]2)=C(O)CCN1Cc1ccccc1.
What is the InChIKey of 2-(1-benzyl-4-hydroxy-6-imino-2,3-dihydropyridin-5-yl)-3H-quinazolin-4-one?
The InChIKey is KERJHTBQENTGTJ-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)10-11-24(18)12-13-6-2-1-3-7-13/h1-9,21,25H,10-12H2,(H,22,23,26)/b21-18-.
What are the key properties of 2-(1-benzyl-4-hydroxy-6-imino-2,3-dihydropyridin-5-yl)-3H-quinazolin-4-one?
2-(1-benzyl-4-hydroxy-6-imino-2,3-dihydropyridin-5-yl)-3H-quinazolin-4-one has a molecular weight of 346.39 g/mol, XLogP of 3.08, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-4-hydroxy-6-imino-2,3-dihydropyridin-5-yl)-3H-quinazolin-4-one is sourced from PubChem (CID 135579999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).