5-[3-(4-bromo-2-methylanilino)-4-pyridinyl]-N-ethyl-1,3,4-oxadiazol-2-amine;ethene

C18H20BrN5O — CID 143220475

IUPAC5-[3-(4-bromo-2-methylanilino)-4-pyridinyl]-N-ethyl-1,3,4-oxadiazol-2-amine;ethene
SMILESC=C.CCNc1nnc(-c2ccncc2Nc2ccc(Br)cc2C)o1
InChIInChI=1S/C16H16BrN5O.C2H4/c1-3-19-16-22-21-15(23-16)12-6-7-18-9-14(12)20-13-5-4-11(17)8-10(13)2;1-2/h4-9,20H,3H2,1-2H3,(H,19,22);1-2H2
InChIKeyHSVQAPFMUJKUFZ-UHFFFAOYSA-N
MW402.30 g/mol
LogP5.18
Rot. Bonds5

About 5-[3-(4-bromo-2-methylanilino)-4-pyridinyl]-N-ethyl-1,3,4-oxadiazol-2-amine;ethene

5-[3-(4-bromo-2-methylanilino)-4-pyridinyl]-N-ethyl-1,3,4-oxadiazol-2-amine;ethene (PubChem CID 143220475) has the molecular formula C18H20BrN5O and a molecular weight of 402.30 g/mol. Its IUPAC name is 5-[3-(4-bromo-2-methylanilino)-4-pyridinyl]-N-ethyl-1,3,4-oxadiazol-2-amine;ethene.

Molecular Properties

Compound Name5-[3-(4-bromo-2-methylanilino)-4-pyridinyl]-N-ethyl-1,3,4-oxadiazol-2-amine;ethene
PubChem CID143220475
Molecular FormulaC18H20BrN5O
Molecular Weight402.30 g/mol
Exact Mass401.09
IUPAC Name5-[3-(4-bromo-2-methylanilino)-4-pyridinyl]-N-ethyl-1,3,4-oxadiazol-2-amine;ethene
SMILESC=C.CCNc1nnc(-c2ccncc2Nc2ccc(Br)cc2C)o1
InChIInChI=1S/C16H16BrN5O.C2H4/c1-3-19-16-22-21-15(23-16)12-6-7-18-9-14(12)20-13-5-4-11(17)8-10(13)2;1-2/h4-9,20H,3H2,1-2H3,(H,19,22);1-2H2
InChIKeyHSVQAPFMUJKUFZ-UHFFFAOYSA-N
XLogP5.18
TPSA75.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.30
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-bromo-2-methylanilino)-1-methyl-5-[5-(prop-2-enylamino)-1,3,4-oxadiazol-2-yl]pyridin-2-one
CID 59029145
methyl 2-[[5-[3-(2-fluoro-4-methylanilino)-4-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]acetate
CID 143567541
4-bromo-N-ethyl-2-methylaniline
CID 23053407
3-(4-bromo-2-methylanilino)pyridine-4-carbohydrazide
CID 67250791
[5-[3-(2-fluoro-4-iodoanilino)-4-pyridinyl]-1,3,4-oxadiazol-2-yl]carbamic acid
CID 141187122
6-N-(4-bromo-2-methylphenyl)-2-N-ethylpyridine-2,6-diamine
CID 80759261
4-N-(4-bromo-2-methylphenyl)-6-N-ethyl-5-propan-2-ylpyrimidine-4,6-diamine
CID 80748618
2-[[5-[3-(2-fluoro-4-methylanilino)-4-pyridinyl]-1,3,4-oxadiazol-2-yl]-methylamino]propanoic acid
CID 143567491
5-N-(5-bromo-2-methylphenyl)-3-N-ethylpyridine-3,5-diamine
CID 113423741
N-(5-bromo-2-methylphenyl)-4-(ethylamino)pyridine-3-carboxamide
CID 81242957
2-N-(4-bromo-2-methylphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine
CID 112882621
5-N-(4-bromo-2-methylphenyl)-3-N-methyl-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112954791

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-bromo-2-methylanilino)-4-pyridinyl]-N-ethyl-1,3,4-oxadiazol-2-amine;ethene?
The IUPAC name of 5-[3-(4-bromo-2-methylanilino)-4-pyridinyl]-N-ethyl-1,3,4-oxadiazol-2-amine;ethene (CID 143220475) is 5-[3-(4-bromo-2-methylanilino)-4-pyridinyl]-N-ethyl-1,3,4-oxadiazol-2-amine;ethene.
What is the SMILES notation for 5-[3-(4-bromo-2-methylanilino)-4-pyridinyl]-N-ethyl-1,3,4-oxadiazol-2-amine;ethene?
The canonical SMILES for 5-[3-(4-bromo-2-methylanilino)-4-pyridinyl]-N-ethyl-1,3,4-oxadiazol-2-amine;ethene is C=C.CCNc1nnc(-c2ccncc2Nc2ccc(Br)cc2C)o1.
What is the InChIKey of 5-[3-(4-bromo-2-methylanilino)-4-pyridinyl]-N-ethyl-1,3,4-oxadiazol-2-amine;ethene?
The InChIKey is HSVQAPFMUJKUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN5O.C2H4/c1-3-19-16-22-21-15(23-16)12-6-7-18-9-14(12)20-13-5-4-11(17)8-10(13)2;1-2/h4-9,20H,3H2,1-2H3,(H,19,22);1-2H2.
What are the key properties of 5-[3-(4-bromo-2-methylanilino)-4-pyridinyl]-N-ethyl-1,3,4-oxadiazol-2-amine;ethene?
5-[3-(4-bromo-2-methylanilino)-4-pyridinyl]-N-ethyl-1,3,4-oxadiazol-2-amine;ethene has a molecular weight of 402.30 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-bromo-2-methylanilino)-4-pyridinyl]-N-ethyl-1,3,4-oxadiazol-2-amine;ethene is sourced from PubChem (CID 143220475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).