methyl 2-[3-[(4-oxo-3-phenylquinazolin-2-yl)methyl]aziridin-2-yl]acetate

C20H19N3O3 — CID 163747622

IUPACmethyl 2-[3-[(4-oxo-3-phenylquinazolin-2-yl)methyl]aziridin-2-yl]acetate
SMILESCOC(=O)CC1NC1Cc1nc2ccccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C20H19N3O3/c1-26-19(24)12-17-16(21-17)11-18-22-15-10-6-5-9-14(15)20(25)23(18)13-7-3-2-4-8-13/h2-10,16-17,21H,11-12H2,1H3
InChIKeyLNFLATPDVKDNKC-UHFFFAOYSA-N
MW349.39 g/mol
LogP1.83
Rot. Bonds5

About methyl 2-[3-[(4-oxo-3-phenylquinazolin-2-yl)methyl]aziridin-2-yl]acetate

methyl 2-[3-[(4-oxo-3-phenylquinazolin-2-yl)methyl]aziridin-2-yl]acetate (PubChem CID 163747622) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is methyl 2-[3-[(4-oxo-3-phenylquinazolin-2-yl)methyl]aziridin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(4-oxo-3-phenylquinazolin-2-yl)methyl]aziridin-2-yl]acetate
PubChem CID163747622
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Namemethyl 2-[3-[(4-oxo-3-phenylquinazolin-2-yl)methyl]aziridin-2-yl]acetate
SMILESCOC(=O)CC1NC1Cc1nc2ccccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C20H19N3O3/c1-26-19(24)12-17-16(21-17)11-18-22-15-10-6-5-9-14(15)20(25)23(18)13-7-3-2-4-8-13/h2-10,16-17,21H,11-12H2,1H3
InChIKeyLNFLATPDVKDNKC-UHFFFAOYSA-N
XLogP1.83
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(4-oxo-3-phenylquinazolin-2-yl)methyl]aziridin-2-yl]acetate?
The IUPAC name of methyl 2-[3-[(4-oxo-3-phenylquinazolin-2-yl)methyl]aziridin-2-yl]acetate (CID 163747622) is methyl 2-[3-[(4-oxo-3-phenylquinazolin-2-yl)methyl]aziridin-2-yl]acetate.
What is the SMILES notation for methyl 2-[3-[(4-oxo-3-phenylquinazolin-2-yl)methyl]aziridin-2-yl]acetate?
The canonical SMILES for methyl 2-[3-[(4-oxo-3-phenylquinazolin-2-yl)methyl]aziridin-2-yl]acetate is COC(=O)CC1NC1Cc1nc2ccccc2c(=O)n1-c1ccccc1.
What is the InChIKey of methyl 2-[3-[(4-oxo-3-phenylquinazolin-2-yl)methyl]aziridin-2-yl]acetate?
The InChIKey is LNFLATPDVKDNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-26-19(24)12-17-16(21-17)11-18-22-15-10-6-5-9-14(15)20(25)23(18)13-7-3-2-4-8-13/h2-10,16-17,21H,11-12H2,1H3.
What are the key properties of methyl 2-[3-[(4-oxo-3-phenylquinazolin-2-yl)methyl]aziridin-2-yl]acetate?
methyl 2-[3-[(4-oxo-3-phenylquinazolin-2-yl)methyl]aziridin-2-yl]acetate has a molecular weight of 349.39 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(4-oxo-3-phenylquinazolin-2-yl)methyl]aziridin-2-yl]acetate is sourced from PubChem (CID 163747622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).