methyl 2-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]-2-hydroxyacetate

C16H18BrN3O3 — CID 133398939

IUPACmethyl 2-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]-2-hydroxyacetate
SMILESCOC(=O)C(O)C1CCN(c2ncnc3ccc(Br)cc23)CC1
InChIInChI=1S/C16H18BrN3O3/c1-23-16(22)14(21)10-4-6-20(7-5-10)15-12-8-11(17)2-3-13(12)18-9-19-15/h2-3,8-10,14,21H,4-7H2,1H3
InChIKeyJSJWILQVYUDFLP-UHFFFAOYSA-N
MW380.24 g/mol
LogP2.14
Rot. Bonds3

About methyl 2-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]-2-hydroxyacetate

methyl 2-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]-2-hydroxyacetate (PubChem CID 133398939) has the molecular formula C16H18BrN3O3 and a molecular weight of 380.24 g/mol. Its IUPAC name is methyl 2-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl 2-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]-2-hydroxyacetate
PubChem CID133398939
Molecular FormulaC16H18BrN3O3
Molecular Weight380.24 g/mol
Exact Mass379.05
IUPAC Namemethyl 2-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]-2-hydroxyacetate
SMILESCOC(=O)C(O)C1CCN(c2ncnc3ccc(Br)cc23)CC1
InChIInChI=1S/C16H18BrN3O3/c1-23-16(22)14(21)10-4-6-20(7-5-10)15-12-8-11(17)2-3-13(12)18-9-19-15/h2-3,8-10,14,21H,4-7H2,1H3
InChIKeyJSJWILQVYUDFLP-UHFFFAOYSA-N
XLogP2.14
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]-2-hydroxyacetate?
The IUPAC name of methyl 2-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]-2-hydroxyacetate (CID 133398939) is methyl 2-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]-2-hydroxyacetate.
What is the SMILES notation for methyl 2-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]-2-hydroxyacetate?
The canonical SMILES for methyl 2-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]-2-hydroxyacetate is COC(=O)C(O)C1CCN(c2ncnc3ccc(Br)cc23)CC1.
What is the InChIKey of methyl 2-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]-2-hydroxyacetate?
The InChIKey is JSJWILQVYUDFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O3/c1-23-16(22)14(21)10-4-6-20(7-5-10)15-12-8-11(17)2-3-13(12)18-9-19-15/h2-3,8-10,14,21H,4-7H2,1H3.
What are the key properties of methyl 2-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]-2-hydroxyacetate?
methyl 2-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]-2-hydroxyacetate has a molecular weight of 380.24 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]-2-hydroxyacetate is sourced from PubChem (CID 133398939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).