2-(3,5-dichloro-2-hydroxyphenyl)-3-(pyridin-3-ylmethyl)-1,2-dihydroquinazolin-4-one

C20H15Cl2N3O2 — CID 2803197

IUPAC2-(3,5-dichloro-2-hydroxyphenyl)-3-(pyridin-3-ylmethyl)-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2NC(c2cc(Cl)cc(Cl)c2O)N1Cc1cccnc1
InChIInChI=1S/C20H15Cl2N3O2/c21-13-8-15(18(26)16(22)9-13)19-24-17-6-2-1-5-14(17)20(27)25(19)11-12-4-3-7-23-10-12/h1-10,19,24,26H,11H2
InChIKeyLGLKTNUYKVRVSB-UHFFFAOYSA-N
MW400.27 g/mol
LogP4.86
Rot. Bonds3

About 2-(3,5-dichloro-2-hydroxyphenyl)-3-(pyridin-3-ylmethyl)-1,2-dihydroquinazolin-4-one

2-(3,5-dichloro-2-hydroxyphenyl)-3-(pyridin-3-ylmethyl)-1,2-dihydroquinazolin-4-one (PubChem CID 2803197) has the molecular formula C20H15Cl2N3O2 and a molecular weight of 400.27 g/mol. Its IUPAC name is 2-(3,5-dichloro-2-hydroxyphenyl)-3-(pyridin-3-ylmethyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name2-(3,5-dichloro-2-hydroxyphenyl)-3-(pyridin-3-ylmethyl)-1,2-dihydroquinazolin-4-one
PubChem CID2803197
Molecular FormulaC20H15Cl2N3O2
Molecular Weight400.27 g/mol
Exact Mass399.05
IUPAC Name2-(3,5-dichloro-2-hydroxyphenyl)-3-(pyridin-3-ylmethyl)-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2NC(c2cc(Cl)cc(Cl)c2O)N1Cc1cccnc1
InChIInChI=1S/C20H15Cl2N3O2/c21-13-8-15(18(26)16(22)9-13)19-24-17-6-2-1-5-14(17)20(27)25(19)11-12-4-3-7-23-10-12/h1-10,19,24,26H,11H2
InChIKeyLGLKTNUYKVRVSB-UHFFFAOYSA-N
XLogP4.86
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.27
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloro-2-hydroxyphenyl)-3-(pyridin-3-ylmethyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of 2-(3,5-dichloro-2-hydroxyphenyl)-3-(pyridin-3-ylmethyl)-1,2-dihydroquinazolin-4-one (CID 2803197) is 2-(3,5-dichloro-2-hydroxyphenyl)-3-(pyridin-3-ylmethyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 2-(3,5-dichloro-2-hydroxyphenyl)-3-(pyridin-3-ylmethyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 2-(3,5-dichloro-2-hydroxyphenyl)-3-(pyridin-3-ylmethyl)-1,2-dihydroquinazolin-4-one is O=C1c2ccccc2NC(c2cc(Cl)cc(Cl)c2O)N1Cc1cccnc1.
What is the InChIKey of 2-(3,5-dichloro-2-hydroxyphenyl)-3-(pyridin-3-ylmethyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is LGLKTNUYKVRVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N3O2/c21-13-8-15(18(26)16(22)9-13)19-24-17-6-2-1-5-14(17)20(27)25(19)11-12-4-3-7-23-10-12/h1-10,19,24,26H,11H2.
What are the key properties of 2-(3,5-dichloro-2-hydroxyphenyl)-3-(pyridin-3-ylmethyl)-1,2-dihydroquinazolin-4-one?
2-(3,5-dichloro-2-hydroxyphenyl)-3-(pyridin-3-ylmethyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 400.27 g/mol, XLogP of 4.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloro-2-hydroxyphenyl)-3-(pyridin-3-ylmethyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 2803197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).