4-[(4-aminoquinazolin-2-yl)methyl]-3-methyl-1,2,4-oxadiazol-5-one

C12H11N5O2 — CID 146082955

IUPAC4-[(4-aminoquinazolin-2-yl)methyl]-3-methyl-1,2,4-oxadiazol-5-one
SMILESCc1noc(=O)n1Cc1nc(N)c2ccccc2n1
InChIInChI=1S/C12H11N5O2/c1-7-16-19-12(18)17(7)6-10-14-9-5-3-2-4-8(9)11(13)15-10/h2-5H,6H2,1H3,(H2,13,14,15)
InChIKeyDWOPDFAWGHHUJX-UHFFFAOYSA-N
MW257.25 g/mol
LogP0.72
Rot. Bonds2

About 4-[(4-aminoquinazolin-2-yl)methyl]-3-methyl-1,2,4-oxadiazol-5-one

4-[(4-aminoquinazolin-2-yl)methyl]-3-methyl-1,2,4-oxadiazol-5-one (PubChem CID 146082955) has the molecular formula C12H11N5O2 and a molecular weight of 257.25 g/mol. Its IUPAC name is 4-[(4-aminoquinazolin-2-yl)methyl]-3-methyl-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-[(4-aminoquinazolin-2-yl)methyl]-3-methyl-1,2,4-oxadiazol-5-one
PubChem CID146082955
Molecular FormulaC12H11N5O2
Molecular Weight257.25 g/mol
Exact Mass257.09
IUPAC Name4-[(4-aminoquinazolin-2-yl)methyl]-3-methyl-1,2,4-oxadiazol-5-one
SMILESCc1noc(=O)n1Cc1nc(N)c2ccccc2n1
InChIInChI=1S/C12H11N5O2/c1-7-16-19-12(18)17(7)6-10-14-9-5-3-2-4-8(9)11(13)15-10/h2-5H,6H2,1H3,(H2,13,14,15)
InChIKeyDWOPDFAWGHHUJX-UHFFFAOYSA-N
XLogP0.72
TPSA99.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminoquinazolin-2-yl)methyl]-3-methyl-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-[(4-aminoquinazolin-2-yl)methyl]-3-methyl-1,2,4-oxadiazol-5-one (CID 146082955) is 4-[(4-aminoquinazolin-2-yl)methyl]-3-methyl-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-[(4-aminoquinazolin-2-yl)methyl]-3-methyl-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-[(4-aminoquinazolin-2-yl)methyl]-3-methyl-1,2,4-oxadiazol-5-one is Cc1noc(=O)n1Cc1nc(N)c2ccccc2n1.
What is the InChIKey of 4-[(4-aminoquinazolin-2-yl)methyl]-3-methyl-1,2,4-oxadiazol-5-one?
The InChIKey is DWOPDFAWGHHUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2/c1-7-16-19-12(18)17(7)6-10-14-9-5-3-2-4-8(9)11(13)15-10/h2-5H,6H2,1H3,(H2,13,14,15).
What are the key properties of 4-[(4-aminoquinazolin-2-yl)methyl]-3-methyl-1,2,4-oxadiazol-5-one?
4-[(4-aminoquinazolin-2-yl)methyl]-3-methyl-1,2,4-oxadiazol-5-one has a molecular weight of 257.25 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminoquinazolin-2-yl)methyl]-3-methyl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 146082955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).