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

C16H17N3O3 — CID 944189

IUPAC(2S)-3-amino-2-[(3-methoxyphenoxy)methyl]-1,2-dihydroquinazolin-4-one
SMILESCOc1cccc(OC[C@H]2Nc3ccccc3C(=O)N2N)c1
InChIInChI=1S/C16H17N3O3/c1-21-11-5-4-6-12(9-11)22-10-15-18-14-8-3-2-7-13(14)16(20)19(15)17/h2-9,15,18H,10,17H2,1H3/t15-/m0/s1
InChIKeyVZDVTSGJNBPDKR-HNNXBMFYSA-N
MW299.33 g/mol
LogP1.84
Rot. Bonds4

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

(2S)-3-amino-2-[(3-methoxyphenoxy)methyl]-1,2-dihydroquinazolin-4-one (PubChem CID 944189) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is (2S)-3-amino-2-[(3-methoxyphenoxy)methyl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2S)-3-amino-2-[(3-methoxyphenoxy)methyl]-1,2-dihydroquinazolin-4-one
PubChem CID944189
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name(2S)-3-amino-2-[(3-methoxyphenoxy)methyl]-1,2-dihydroquinazolin-4-one
SMILESCOc1cccc(OC[C@H]2Nc3ccccc3C(=O)N2N)c1
InChIInChI=1S/C16H17N3O3/c1-21-11-5-4-6-12(9-11)22-10-15-18-14-8-3-2-7-13(14)16(20)19(15)17/h2-9,15,18H,10,17H2,1H3/t15-/m0/s1
InChIKeyVZDVTSGJNBPDKR-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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Related Compounds

(2S)-3-amino-2-[(2-methoxyphenoxy)methyl]-1,2-dihydroquinazolin-4-one
CID 943333
2-[8-(3-methoxyphenoxy)octyl]isoindole-1,3-dione
CID 90319094
2-(3-methoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 51172490
3-(3-methoxyphenyl)-2-pyridin-2-yl-1,2-dihydroquinazolin-4-one
CID 75412903
3-benzyl-2-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 563542
(2S)-2-(3-methoxyphenyl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one
CID 25351324
(2R)-3-(2,4-dimethoxyphenyl)-2-pyridin-3-yl-1,2-dihydroquinazolin-4-one
CID 40790567
3-(4-tert-butylphenyl)-2-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 176687475
3-butan-2-yl-2-(3-methoxyphenyl)-2-methyl-1H-quinazolin-4-one
CID 54779151
3-amino-2-methyl-1,2-dihydroquinazolin-4-one
CID 126639334
3-[(3-methoxyphenoxy)methyl]-2,3-dihydro-1H-indole
CID 115104050
2-[(3,5-dimethoxyphenoxy)methyl]isoindole-1,3-dione
CID 10852650

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-2-[(3-methoxyphenoxy)methyl]-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2S)-3-amino-2-[(3-methoxyphenoxy)methyl]-1,2-dihydroquinazolin-4-one (CID 944189) is (2S)-3-amino-2-[(3-methoxyphenoxy)methyl]-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2S)-3-amino-2-[(3-methoxyphenoxy)methyl]-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2S)-3-amino-2-[(3-methoxyphenoxy)methyl]-1,2-dihydroquinazolin-4-one is COc1cccc(OC[C@H]2Nc3ccccc3C(=O)N2N)c1.
What is the InChIKey of (2S)-3-amino-2-[(3-methoxyphenoxy)methyl]-1,2-dihydroquinazolin-4-one?
The InChIKey is VZDVTSGJNBPDKR-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-21-11-5-4-6-12(9-11)22-10-15-18-14-8-3-2-7-13(14)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-[(3-methoxyphenoxy)methyl]-1,2-dihydroquinazolin-4-one?
(2S)-3-amino-2-[(3-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-[(3-methoxyphenoxy)methyl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 944189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).