4-(4-bromo-2-methylanilino)-1-methyl-5-[5-(prop-2-enylamino)-1,3,4-oxadiazol-2-yl]pyridin-2-one

C18H18BrN5O2 — CID 59029145

IUPAC4-(4-bromo-2-methylanilino)-1-methyl-5-[5-(prop-2-enylamino)-1,3,4-oxadiazol-2-yl]pyridin-2-one
SMILESC=CCNc1nnc(-c2cn(C)c(=O)cc2Nc2ccc(Br)cc2C)o1
InChIInChI=1S/C18H18BrN5O2/c1-4-7-20-18-23-22-17(26-18)13-10-24(3)16(25)9-15(13)21-14-6-5-12(19)8-11(14)2/h4-6,8-10,21H,1,7H2,2-3H3,(H,20,23)
InChIKeyOHHOBCXZUXKPDF-UHFFFAOYSA-N
MW416.28 g/mol
LogP3.85
Rot. Bonds6

About 4-(4-bromo-2-methylanilino)-1-methyl-5-[5-(prop-2-enylamino)-1,3,4-oxadiazol-2-yl]pyridin-2-one

4-(4-bromo-2-methylanilino)-1-methyl-5-[5-(prop-2-enylamino)-1,3,4-oxadiazol-2-yl]pyridin-2-one (PubChem CID 59029145) has the molecular formula C18H18BrN5O2 and a molecular weight of 416.28 g/mol. Its IUPAC name is 4-(4-bromo-2-methylanilino)-1-methyl-5-[5-(prop-2-enylamino)-1,3,4-oxadiazol-2-yl]pyridin-2-one.

Molecular Properties

Compound Name4-(4-bromo-2-methylanilino)-1-methyl-5-[5-(prop-2-enylamino)-1,3,4-oxadiazol-2-yl]pyridin-2-one
PubChem CID59029145
Molecular FormulaC18H18BrN5O2
Molecular Weight416.28 g/mol
Exact Mass415.06
IUPAC Name4-(4-bromo-2-methylanilino)-1-methyl-5-[5-(prop-2-enylamino)-1,3,4-oxadiazol-2-yl]pyridin-2-one
SMILESC=CCNc1nnc(-c2cn(C)c(=O)cc2Nc2ccc(Br)cc2C)o1
InChIInChI=1S/C18H18BrN5O2/c1-4-7-20-18-23-22-17(26-18)13-10-24(3)16(25)9-15(13)21-14-6-5-12(19)8-11(14)2/h4-6,8-10,21H,1,7H2,2-3H3,(H,20,23)
InChIKeyOHHOBCXZUXKPDF-UHFFFAOYSA-N
XLogP3.85
TPSA84.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.28
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-methylanilino)-1-methyl-5-[5-(prop-2-enylamino)-1,3,4-oxadiazol-2-yl]pyridin-2-one?
The IUPAC name of 4-(4-bromo-2-methylanilino)-1-methyl-5-[5-(prop-2-enylamino)-1,3,4-oxadiazol-2-yl]pyridin-2-one (CID 59029145) is 4-(4-bromo-2-methylanilino)-1-methyl-5-[5-(prop-2-enylamino)-1,3,4-oxadiazol-2-yl]pyridin-2-one.
What is the SMILES notation for 4-(4-bromo-2-methylanilino)-1-methyl-5-[5-(prop-2-enylamino)-1,3,4-oxadiazol-2-yl]pyridin-2-one?
The canonical SMILES for 4-(4-bromo-2-methylanilino)-1-methyl-5-[5-(prop-2-enylamino)-1,3,4-oxadiazol-2-yl]pyridin-2-one is C=CCNc1nnc(-c2cn(C)c(=O)cc2Nc2ccc(Br)cc2C)o1.
What is the InChIKey of 4-(4-bromo-2-methylanilino)-1-methyl-5-[5-(prop-2-enylamino)-1,3,4-oxadiazol-2-yl]pyridin-2-one?
The InChIKey is OHHOBCXZUXKPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN5O2/c1-4-7-20-18-23-22-17(26-18)13-10-24(3)16(25)9-15(13)21-14-6-5-12(19)8-11(14)2/h4-6,8-10,21H,1,7H2,2-3H3,(H,20,23).
What are the key properties of 4-(4-bromo-2-methylanilino)-1-methyl-5-[5-(prop-2-enylamino)-1,3,4-oxadiazol-2-yl]pyridin-2-one?
4-(4-bromo-2-methylanilino)-1-methyl-5-[5-(prop-2-enylamino)-1,3,4-oxadiazol-2-yl]pyridin-2-one has a molecular weight of 416.28 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-methylanilino)-1-methyl-5-[5-(prop-2-enylamino)-1,3,4-oxadiazol-2-yl]pyridin-2-one is sourced from PubChem (CID 59029145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).