(2S)-3-cyclopropyl-2-(2,4-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one

C17H16N2O3 — CID 9008561

IUPAC(2S)-3-cyclopropyl-2-(2,4-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2N[C@H](c2ccc(O)cc2O)N1C1CC1
InChIInChI=1S/C17H16N2O3/c20-11-7-8-13(15(21)9-11)16-18-14-4-2-1-3-12(14)17(22)19(16)10-5-6-10/h1-4,7-10,16,18,20-21H,5-6H2/t16-/m0/s1
InChIKeyUMPDFXKZJFHCQH-INIZCTEOSA-N
MW296.33 g/mol
LogP2.83
Rot. Bonds2

About (2S)-3-cyclopropyl-2-(2,4-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one

(2S)-3-cyclopropyl-2-(2,4-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 9008561) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is (2S)-3-cyclopropyl-2-(2,4-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2S)-3-cyclopropyl-2-(2,4-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one
PubChem CID9008561
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name(2S)-3-cyclopropyl-2-(2,4-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2N[C@H](c2ccc(O)cc2O)N1C1CC1
InChIInChI=1S/C17H16N2O3/c20-11-7-8-13(15(21)9-11)16-18-14-4-2-1-3-12(14)17(22)19(16)10-5-6-10/h1-4,7-10,16,18,20-21H,5-6H2/t16-/m0/s1
InChIKeyUMPDFXKZJFHCQH-INIZCTEOSA-N
XLogP2.83
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-cyclopropyl-2-(2,3-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9008478
(2S)-3-cyclopropyl-2-(3-hydroxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9008682
(2S)-2-(2,4-dihydroxyphenyl)-3-(2-phenylethyl)-1,2-dihydroquinazolin-4-one
CID 9007221
3-cyclopropyl-2-(4-hydroxy-3,5-dimethylphenyl)-1,2-dihydroquinazolin-4-one
CID 84899990
3-cyclohexyl-2-(2,4-dichlorophenyl)-1,2-dihydroquinazolin-4-one
CID 2927326
(2S)-3-cyclopropyl-2-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one
CID 9008606
(2R)-3-cyclopropyl-2-pyridin-2-yl-1,2-dihydroquinazolin-4-one
CID 9008857
3-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1,2-dihydroquinazolin-4-one
CID 71890961
(2S)-3-cyclopropyl-2-thiophen-2-yl-1,2-dihydroquinazolin-4-one
CID 9008862
(2R)-3-cyclopropyl-2-(3,5-dibromo-2-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 40810083
(2R)-3-cyclopropyl-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 29429467
2-(2-hydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 3846487

Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclopropyl-2-(2,4-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2S)-3-cyclopropyl-2-(2,4-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one (CID 9008561) is (2S)-3-cyclopropyl-2-(2,4-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2S)-3-cyclopropyl-2-(2,4-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2S)-3-cyclopropyl-2-(2,4-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one is O=C1c2ccccc2N[C@H](c2ccc(O)cc2O)N1C1CC1.
What is the InChIKey of (2S)-3-cyclopropyl-2-(2,4-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is UMPDFXKZJFHCQH-INIZCTEOSA-N. The full InChI is InChI=1S/C17H16N2O3/c20-11-7-8-13(15(21)9-11)16-18-14-4-2-1-3-12(14)17(22)19(16)10-5-6-10/h1-4,7-10,16,18,20-21H,5-6H2/t16-/m0/s1.
What are the key properties of (2S)-3-cyclopropyl-2-(2,4-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one?
(2S)-3-cyclopropyl-2-(2,4-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 296.33 g/mol, XLogP of 2.83, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclopropyl-2-(2,4-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 9008561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).