(2S)-3-amino-2-[(2-methoxyphenoxy)methyl]-1,2-dihydroquinazolin-4-one

C16H17N3O3 — CID 943333

IUPAC(2S)-3-amino-2-[(2-methoxyphenoxy)methyl]-1,2-dihydroquinazolin-4-one
SMILESCOc1ccccc1OC[C@H]1Nc2ccccc2C(=O)N1N
InChIInChI=1S/C16H17N3O3/c1-21-13-8-4-5-9-14(13)22-10-15-18-12-7-3-2-6-11(12)16(20)19(15)17/h2-9,15,18H,10,17H2,1H3/t15-/m0/s1
InChIKeyCBMDQMUIYPLUCX-HNNXBMFYSA-N
MW299.33 g/mol
LogP1.84
Rot. Bonds4

About (2S)-3-amino-2-[(2-methoxyphenoxy)methyl]-1,2-dihydroquinazolin-4-one

(2S)-3-amino-2-[(2-methoxyphenoxy)methyl]-1,2-dihydroquinazolin-4-one (PubChem CID 943333) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is (2S)-3-amino-2-[(2-methoxyphenoxy)methyl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2S)-3-amino-2-[(2-methoxyphenoxy)methyl]-1,2-dihydroquinazolin-4-one
PubChem CID943333
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name(2S)-3-amino-2-[(2-methoxyphenoxy)methyl]-1,2-dihydroquinazolin-4-one
SMILESCOc1ccccc1OC[C@H]1Nc2ccccc2C(=O)N1N
InChIInChI=1S/C16H17N3O3/c1-21-13-8-4-5-9-14(13)22-10-15-18-12-7-3-2-6-11(12)16(20)19(15)17/h2-9,15,18H,10,17H2,1H3/t15-/m0/s1
InChIKeyCBMDQMUIYPLUCX-HNNXBMFYSA-N
XLogP1.84
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-2-[(2-methoxyphenoxy)methyl]-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2S)-3-amino-2-[(2-methoxyphenoxy)methyl]-1,2-dihydroquinazolin-4-one (CID 943333) is (2S)-3-amino-2-[(2-methoxyphenoxy)methyl]-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2S)-3-amino-2-[(2-methoxyphenoxy)methyl]-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2S)-3-amino-2-[(2-methoxyphenoxy)methyl]-1,2-dihydroquinazolin-4-one is COc1ccccc1OC[C@H]1Nc2ccccc2C(=O)N1N.
What is the InChIKey of (2S)-3-amino-2-[(2-methoxyphenoxy)methyl]-1,2-dihydroquinazolin-4-one?
The InChIKey is CBMDQMUIYPLUCX-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-21-13-8-4-5-9-14(13)22-10-15-18-12-7-3-2-6-11(12)16(20)19(15)17/h2-9,15,18H,10,17H2,1H3/t15-/m0/s1.
What are the key properties of (2S)-3-amino-2-[(2-methoxyphenoxy)methyl]-1,2-dihydroquinazolin-4-one?
(2S)-3-amino-2-[(2-methoxyphenoxy)methyl]-1,2-dihydroquinazolin-4-one has a molecular weight of 299.33 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-2-[(2-methoxyphenoxy)methyl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 943333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).