4-[(8-hydroxy-2-methylquinolin-5-yl)methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one

C17H13N5O3 — CID 100629007

IUPAC4-[(8-hydroxy-2-methylquinolin-5-yl)methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one
SMILESCc1ccc2c(Cn3c(-c4ncccn4)noc3=O)ccc(O)c2n1
InChIInChI=1S/C17H13N5O3/c1-10-3-5-12-11(4-6-13(23)14(12)20-10)9-22-16(21-25-17(22)24)15-18-7-2-8-19-15/h2-8,23H,9H2,1H3
InChIKeyMMYXFZCRGKONRX-UHFFFAOYSA-N
MW335.32 g/mol
LogP1.90
Rot. Bonds3

About 4-[(8-hydroxy-2-methylquinolin-5-yl)methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one

4-[(8-hydroxy-2-methylquinolin-5-yl)methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one (PubChem CID 100629007) has the molecular formula C17H13N5O3 and a molecular weight of 335.32 g/mol. Its IUPAC name is 4-[(8-hydroxy-2-methylquinolin-5-yl)methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-[(8-hydroxy-2-methylquinolin-5-yl)methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one
PubChem CID100629007
Molecular FormulaC17H13N5O3
Molecular Weight335.32 g/mol
Exact Mass335.10
IUPAC Name4-[(8-hydroxy-2-methylquinolin-5-yl)methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one
SMILESCc1ccc2c(Cn3c(-c4ncccn4)noc3=O)ccc(O)c2n1
InChIInChI=1S/C17H13N5O3/c1-10-3-5-12-11(4-6-13(23)14(12)20-10)9-22-16(21-25-17(22)24)15-18-7-2-8-19-15/h2-8,23H,9H2,1H3
InChIKeyMMYXFZCRGKONRX-UHFFFAOYSA-N
XLogP1.90
TPSA106.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(8-hydroxy-2-methylquinolin-5-yl)methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-[(8-hydroxy-2-methylquinolin-5-yl)methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one (CID 100629007) is 4-[(8-hydroxy-2-methylquinolin-5-yl)methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-[(8-hydroxy-2-methylquinolin-5-yl)methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-[(8-hydroxy-2-methylquinolin-5-yl)methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one is Cc1ccc2c(Cn3c(-c4ncccn4)noc3=O)ccc(O)c2n1.
What is the InChIKey of 4-[(8-hydroxy-2-methylquinolin-5-yl)methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one?
The InChIKey is MMYXFZCRGKONRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O3/c1-10-3-5-12-11(4-6-13(23)14(12)20-10)9-22-16(21-25-17(22)24)15-18-7-2-8-19-15/h2-8,23H,9H2,1H3.
What are the key properties of 4-[(8-hydroxy-2-methylquinolin-5-yl)methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one?
4-[(8-hydroxy-2-methylquinolin-5-yl)methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one has a molecular weight of 335.32 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-hydroxy-2-methylquinolin-5-yl)methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 100629007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).